Table: crystal systems and their examples:

system
unit cell dimensions lattice
Triclinic
Monocinic
Rhomboheral/trigonal
Hexagonal
Orthorhombic
Tetragonal
Cubic

abc
abc
a=b=c
a=bc
abc
a=bc
a=b=c

90
==900; 900
==900
==900;=1200
===900
===900
===900

P
P,C
R(P)
P
P,F,I,C(A,B)
P,I
P,F,I

Table: Symmetry elements in crystal systems:

system
Symmetry elements
Triclinic
Monoclinic
Rhombohedral/trigonal
Hexagonal
Orthorhombic
Tetragonal
Cubic

1, -1
m, 2, 2/m
3, -3, 3m, -3m, 32
6, 6/m, -6, 6m, -6m, 62, 62m
mm2, 222, mmm,
4, 4/m,-4, 4m, -4m, 42, 42m
23, m3, -43m, 432, m3m

examples
Pred,K2S2O8,turquoise
S,Se,As4S4,KNO2,feldspar
Hg,Sb,ruby
Zn,Co,NiAs,beryl
I,Ga,Fe3C,topaz
In,TiO2,zircon
Po,Au,Mo,NaCl,diamond

Z
1,2
2, 2, 4
4, 4, 8

Gas liquid and solid are the phyical states of matter, which exist at ordinary temperature and pressure.
Stability of any sate depends upon a) interatomic/inter molecular forces, b) the forms of energy possesed
by these atoms /molecules.

Wavelengths* of different Targets

Z

K1

K1

K2

Abs.Edg
e

-filter

24
25
26
27
28
29
30
42
45
46
47

2.08480
1.91016
1.75653
1.62075
1.50008
1.39217
1.29520
0.63225
0.54559
0.52052
0.49701

2.28962
2.10174
1.93597
1.78890
1.65783
1.54050
1.43510
0.70926
0.61320
0.58545
0.55941

2.29351
2.10570
1.93991
1.79279
1.66168
1.54434
1.43894
0.71354
0.61762
0.58982
0.56381

2.29092
2.10306
1.93728
1.79021
1.59113
1.54178
1.43638
0.71069
0.61467
0.58691
0.56083

2.0701
1.8954
1.7429
1.6072
1.4689
1.3802
1.2831
0.6197
0.5341
0.5090
0.4855

V
Cr
Mn
Fe
Co
Ni
Cu
Zr
Ru
Rh or Ru
Pd or Rh

Tar
get
Cr
Mn
Fe
Co
Ni
Cu
Zn
Mo
Rh
Pd
Ag

Note:- K = 2K1 + 1K2

* wavelengths are expressed in

Madelung Constants(M.C.)
Compd.

C.N.

M.C.

Compd.

C.N.

M.C.

NaCl
CsCl
CaF2(Fluorite)
TiO2(Rutile)
CdCl2
-quartz

6:6
8:8
8:4
6:3

1.74756
1,76267
2,51939
2.408
2.445
4.403

ZnS(Zn.blende)
ZnS(Wurtzite)
Al2O3(Corundum)
ZnS(sphalerite)
CdI2
Cu2O

4:4
4:4
6:4
6:4

1.63806
1.64132
4.1719
1.638
2.1915
4.443

PdF3
YF3
Y2O3
La2O3

8.860
8.899
25.10
24.18

ReO3
LaF3
Al2O3

8.962
9.111
24.24

Hermann Mauguin symbols of 32 Point Groups

Full

Short

Full

Short

Full

Short

m
2
2/m
mm2
222
2/m2/m2/m
4

4/m

m
2
2/m
mm
22
mmm
4

4/m

2m
4mm
422
4/m2/m2/m
3

3m
32
2/m
-6
6

m
4m
42
4/mmm
3

3m
32
im
-6
6

6/m
-6m2
6mm
622
6/m2/m2/m
23
2/m
3m
432
4/m32/m

6/m
-6m
6m
62
6/mm
23
m
-43m
43
m3m

Point group equivalence:[m -2 1/m];[-1m 2/m];[122][1/mm 2m mm];[-2m 2m];[22222];

[2/mmmmm];[3/m-6]
[3/mm -6m];[4m4mm];[m 2m];[4/mm 4/mmm];[6m 6mm];[-6m-62m];[6/mm 6/mmm];[23 2/m3];[2/m3 m3];[2m3 3m]; [432 43];[4/m3m m3m]

Hermann Mauguin symbols of 32 Point Groups in crystal systems

Crystal Systems

Laue Groups

Point Groups

Space
groups

Triclinic

-1 or

(2) 1, or -1 or

Monoclinic

2/m

(3) 2,m,2/m

13

Orthorhombic

mmm

(3) 222,mm2,mmm

59

Tetragonal

4/m ,4/mm

(7) 4, ,4/m,422,4mm, 2m,4/mmm

25

Hexagonal

6/m,6/mmm

(7) 6,-6,6/m,622,6mm,-62m,6/mmm

68

Trigonal/Rhombohedral

, m

(5) 3,,32,3m, m

27

Cubic

m3,m3m

(5) 23,m3,432, 3m,m3m

36

11

32

230

Total

Radii of elements(3) with cubic primitive lattice

Element

At.No

a ()

ionic

v.d.W

at.R

cov.R

/Z

O/8
F/9
Po/84

8
9
84

6.83
6.67
3.352

.R.

1.33
1.4
2.3

1.52

0.6

0.66

Radii of elements(17) with cubic body centered (bcc) lattice

at.r = (3/4)a
or
at.r = 0.433 a
Element

at.no.

a()

ionic r.

at.r.cal

v.d.W.

at.r.exp

Cov.r.

Li
Na
K
V
-Cr
Mn
-Fe
Rb
Nb
Mo
Cs
Ba
Eu
Ta
W
Fr
Ra

3
11
19
23
24
25
26
37
41
42
55
56
63
73
74
87

3.5092
4.2906
5.328
3.028
2.8846
8.9139
3.591
5.70
3.006
3.1469
6.14
5.019
4.578
3.3026
3.165
n.d.

0.76
1.02
1.38
0.59
0.52
0.46
0.645
1.52
0.69
0.65
1.67
1.35
1.17
0.64
0.62
1.8

1.5195
1.858
2.304
1.311
1.249
1.61
1.555
2.468
1.302
1.90
2.98
2.53
2.31
2.0
1.93

1.82
2.27
2.75
n.d.
2.44
3.03
2.62
3.03
nd
nd
3.43
2.68
nd
nd
nd
3.48

1.52
1.858
2.272
1.311
1.249
1.367
1.241
2.475
1.46
1.39
2.65
2.22
1.80
1.46
1.39
2.174

1.34
1.54
1.96
1.25
1.27
1.39
1.25
2.11
1.37
1.45
2.25
1.98
1.98
1.38
1.46
2.6

88

Element

at.no.

Ne
Al
Ar
Ca
Sc
Cr
Mn
Ni
Cu
Sr
Rh
Pd
Ag
Xe
La
Ce
Yb
Ir
Pt
Au
Pb
Rn
Ac

10
13
18
20
21
24
25
28
29
38
45
46
47
54
57
58
70
77
78
79
82
86
89

5.15

1.43

2.83

Radii of elements(24) with cubic face centered lattice

at.R. = (2/4) a = 0.35355 a
a()
Ionic
at.rcal
at.rexp

4.429
4.0495
5.256
5.5884
3.524
3.615
4.086
3.924
4.079
4.95

1.12
1.43
1.25
1.28
1.44
1.39
1.44
1.75

0.38
0.535
0.99
0.745
0.52
0.46
1.12
0.68
0.86
1.26
1.061
1.034
0.858
0.625
0.625
0.85
1.19
1.119
0.972
0.887
0.982

1.94

3.5

2.21

v.d.
W.

cov.r

1.54
2.05
1.88
n.d.
1.63
1.40
1.72
2.16
1.75
1.66
2,02
1.96

0.69
1.91
1.74

Th
Pu
Am

90
94
95

Radii of elements with cubic primitive lattice

Element

At.No.

Ionic/
charge

Covalent

v.d.Waals

1.47

Cl

17

1.33/10.08/7+
1.81/10.34/5+
0.27/7+
1.96/10.47/5+
0.39/7+

Br

35

2.19/10.62/5+
0.50/7+
1.40/2-

1.85

1.75

I
O

53

16

Se

34

Te

52

N
P

7
15

0.10/6+
1.85/20.37/4+
0.30/6+

2.18/20.70/4+
0.56/6+
0.16/3+
0.13/5+
0.44/3+
0.35/5+
2.20/1-

1.80
1.90

2.06

1.40/2-

1.55

1.84/2-

1.80

25
2.21/2-

Po

1.52

1.96/20.78/3+
0.50/4+
0.42/6+

1.98/2Mn

1.98

84

1.71/312/30.8
0.66
0.60
0.46
0.67

Radii of elements(37) with hexagonl lattice

Element

at.No

a,c/Z

ionic
R.

at.R.exp

Be
Mg
Ti
Co
Zn
Zr
Cd

4
12
22
27
30
40
48

2.2856;3.5832/
3.2094;5.2105/
2.9506;4.6788/
2,507;4.069/
2.6649;4.9468/
3.2315;5.1477/
2.9788;5.6167/

1.13
1.6
1.47
1.25
1.33
1.60
1.49

0.91
1.38

1.46

at.R.cal

vdW

Radii of elements() with tetragonl lattice

Radii of elements() with orthorhombic lattice
Radii of elements() with rhombohedral/trigonal lattice
Radii of elements() with monoclinic lattice
Calculation of Density and other parameters for cubic primitive elements (3) [V=a 3]
At.

At.wt.

a()/Z

t0C

exp

cal

-F

18.998

6.67/16

85K

296.741

1.516

1.700

Mn

54.938

6.3116/10

251.43

3.16

3.62

-O

15.9994

6.83/24

318.612

2.0

2.001

Pwhite

30.974

7.17/12

368.602

1.82

1.674

-Po

209.98

3.34/1

37.260

9.32

9.355

-225

20

Calculation of Density and other parameters for f.c.c. elements (28) V=a3

at.

at.wt.

a/Z

t0C

exp

cal

Ac

227.03

5.311/4

20

149.806

10.066

10.062

Ag

107.87

4.0857/4

25

68.202

10.49

10.502

-Al

26.982

4.04959/4

25

66.41

2.698

2.698

-Am

241.06

4.894/4

>769/5

117.217

13.69

13.655

-Ar

39.948

5.3109/4

-233

149.797

1.656

1.771

Au

196.967

4.0786/4

25

67.847

19.302

19.277

-Bk

249.08

4.997

>977

124.775

13.25

13.255

C(dia

12.011

3.5669/8

45.3809

3.51

3.5148

-Ca

40.078

5.5884/4

20

174.527

1.55

1.525

Ce

140.116

4.85/4

77 K

114.084

8.16

8.155

-Ce

140.116

5.161/4

25

137.468

6.771

6.768

Cf

252.08

5.473 nd

163.937

10.170

10.21

Cm

244.06

4.382

84.143

13.52

11.865

-Co

58.9332

3.5447/4

44.663

8.70

8.76

20

6.928

Cr?

51.996

3.68/4

RT

49.836

7.20

3.266

Cs

132.91

6.465/4

25/2.6

270.213

1.87

2.059

Cs

132.91

5.984/2

25/4

214.277

1.87

2.262

Cs

132.91

5.8/2

25/4.17

195.112

1.93

8.935

Cu

63.546

3.6146/4

20

47.226

8.92

9.38

Es

252.08

5.75/4

178.393

8.84

7.646

-Fe

55.845

3.6467/4

1100

48.495

7.648

5.325

Ge

72.61

5.6574/8

25

181.072

5.324

0.088

1.0079

5.338/8

152.102

0.088

0.349

He

4.0026

4.24

76.225

0.18#

22.555

Ir

192.217

3.8392/4

25

56.588

22.5

2.858

Kr

83.798

5.796/4

-157

194.709

2.823

6.185

6.186

6.675

-La

138.91

5.303/4

La

138.91

Li

310

149.13

6.17#

3.786

5.17

138.188

0.53#

6.328

6.941

4.388

84.489

7.43#

8.660

Mn

54.938

3.863/4

57.647

7.0#

1.5083

Nd

144.24

4.80

110.592

1.444

8.907

Ne

20.1797

4.462/4

-248

88.836

8.902

11.342

Ni

58.6934

3.5238/4

25

43.7556

11.35

12.002

-Pb

207.2

4.9502/4

20

121.302

12.02

8.051

Pd

106.42

3.8903/4

25

58.8775

6.77#

21.455

Pr

140.91

4.88/4

116.214

21.45

15.92

Pt

195.083

3.9236/4

25

60.421

16.254

12.418

-Pu

239.05

4.6371/4

>320/atm

99.7102

12.41

Rh

102.905

3.8035/4

25

55.0238

4.4

1100

3.188

Rn

222.02

No data

-61.7

No data

3.00

2.3289

-Sc?

44.956

4.541/4

320

93.6385

2.33#

5.769

Si

28.086

5.4306/8

r.t./atm

160.156

5.75

2.5823

-Sn

118.71

6.4892/8

<18

273.258

2.54

11.723

-Sr

87.62

6.0849/4

20

225.300

11.72

12.441

-Th

232.038

5.0843/4

20

131.4297

11.85#

3.472

Tl

204.38

4.778/4

25/3.67

109.078

3.54

6.978

Xe

131.293

6.309/4

58K

251.120

6.977

-Yb

173.04

5.4848/4

798

164.657

Calculation of density and other parameters for b.c.c. elements(36) V=a3

At.

At.wt

a()/Z=2

t0C

-Am

241.06

>1077

exp
13.67

cal

-Ba

137.33

5.025

20

126.884

3.594

3.593

Be?

9.0122

2.5515/2

>12700

16.611

1.848?

1.801

-Ca

40.078

4.48

500

89.915

1.55

1.584

-Ce

140.115

4.12

730

69.935

6.67

6.652

-Cr

51.9961

2.8846

20

24.0025

7.19

7.192

-Cs

132.905

6.141

20

231.47

1.873

1.906

Dy

162.503

4.03

1381K

65.451

8.54#

8.243

Eu

151.96

4.5827

20

96.198

5.243

5.245

-Fe

55.845

2.86645

20

23.5535

7.875

7.872

-Fe?

55.845

2.86645

800

23.5535

7.875

7.872

-Fe

55.845

2.9346

1425

25.272

7.357

7.336

Fr

223.02

No data

20

No data

1.87
12.6

Hf

178.49

3.610

1743

47.046

11.4

7.801

Gd

157.25

4.06

1265

66.923

7.87

0.855

39.098

5.334

20

151.760

0.862

0.899

39.098

5.247

78K

144.455

0.86

5.965

-La

138.906

4.26

868

77.309

5.98

0.533

-Li

6.9417

3.5093

20

43.2436

0.534

7.468

-Mn

54.938

8.9139/58

25

708.277

7.44

6.236

Mn

54.938

3.081

1140

29.247

7.43#

10.22

Mo

95.94

3.1468

20

31.1607

10.22

0.966

-Na

22.9898

4.2906

25

78.9867

0.967

8.594

3.2986

20

35.8913

8.57

6.798

4.13

868

70.445

6.80

18.075

Nb
92.906
-Nd
144.24

6.615

-Np

237.048

3.518/2

>600

43.54

18.0

6.641

-Pm

146.92

10.99/36

890

1327.373

6.77

16.509

-Pr

140.908

4.13

798

70.445

6.64

5.494

-Pu

239.05

3.6361/2

<483

48.0737

16.856

1.528

Ra

226.025

5.148

20

136.591

5.0

2.826

Rb

85.468

5.705

75K

185.681

1.532

2.553

-Sc

44.956

3.752

1350

52.819

3.73

7.404

Si

28.086

6.636/16

292.226

2.3296

2.55

-Sm?

150.36

4.07

917

67.419

7.40

16.626

-Sr

87.62

4.85

614

114.084

2.6

7.826

Ta

180.95

3.306

25

36.133

16.654

11.096

Tb

158.93

4.07

1289

67.419

8.267

4.395
11.599

-Th

232.038

4.11

1450

69.427

11.5

18. 058

-Ti

47.88

3.307

900

36.166

4.43

6.093

-Tl

204.383

3.882

25

58.501

11.85

19.248

-U

238.029

3.524/2

805

43.763/2

18.06

4.252

50.9415

3.0278

19

27.7575

6.1

6.564

183.85

3.1652

25

31.7111

19.254

6.443

-Y

88.906

4.11

1478

69.427

4.405

-Yb

173.04

4.44

763

87.528

6.54

-Zr

91.224

3.609

>862

47.438

6.49

Calculation of Density and other parameters of elements of orthorhombic system (7) [V=abc]

At.

At.wt.

a,b,c/Z

t0C

exp

cal

Am

241.06

10.115,5.67,3.116/6

25/10

178.709

13.6

13.435

Am

241.06

3.063,5.968,5.169/8

25/>15

94.489

4.05

3.953

Am

241.06

5.093,4.679,3.028/2

25/16

72.158

13.6

5.546

10.811

5.054,5.612,6.966/28

197.577

2.544

2.543

Br

79.904

6.737;4.548;8.761/8

268.436

2.03

2.04

'Ce

140.12

3.0143,5.8935,5.1603/3

91.672

6.8

7.612

Cl

35.453

6.24;4.48;8.26/8

113K

230.91

5.907

5.913

Cs

132.91

9.2718,13.3013,34.2025/84

25/4.3

4218.091

1.90#

2.6468

Cs

132.91

11.205,6.626,6.595/4

25/10

489.641

1.90#

1.802

18.9984

5.50,3.28,7.28/8

131.331

1.696

1.921

Ga

69.723

4.5186;7.657;4.526/8

20

156.588

4.93

4.949

253.81

7.2647;4.786;9.791/8

20

340.394

20.25

20.47

Np

237.05

4.723;4.887;6.663/8

20

153.791

20.487

20.469

-150

2.704

Pblack

30.974

3.314,4.376,10.4877/8

Pu

239.05

3.1587,5.7682,10.162/8

16S8

32.066

10.465;12.866;24.486/128

2S12

32.066

4S18

152.093

2.69

17.146

>215

185.152

17.506

2.067

25

3296.861

2.06

2.004

4.73,9.14,14.7474/24

637.563

2.036

2.089

32.066

21.152,11.441,7.581/72

1834.602

2.09

2.0219

4S20

32.066

18.58,13.181,8.6/80

2106.166

2.018

19.060

238.029

2.8548;5.8589;4.9576/4

82.921

19.067

20

Calculation of Density and other parameters of elements of hexagonal system (43)

[V=0.866a2c]
At.

At.wt.

a,c/Z

t0C

exp

cal

-Al

26.982

2.693,4.398/2

25/>20.5

27.621

2.70

3.243

-Am

241.06

3.4681,11.241/4

20/atm

117.069

13.67

13.673

As

74.922

3.76,10.548/6

129.141

5.778

5.778

Ba

137.33

3.901,6.154/2

25/>5.33

81.101

3.76#

5.622

Be

9.012

2.2855,3.5832/2

25

16.209

1.848

1.846

Bi

208.98

4.5495;11.8623/6

25

212.615

9.747

9.79

Bk

249.08

3.416,11.069/4

111.857

14.78

14.786

Cbuck

12.01

2.4612,6.7078/4

20

35.1878

1.848

1.846

-Ca

40.0784

3.98,6.52/2

450

89.44

1.55

1.488

Cd

112.41

2.9794,5.6186/2

20

43.192

8.642

8.641

Ce

140.12

3.681,11.857/4

139.131

6.893

6.687

Cf

252.08

3.390,11.015/4

109.623

15.1

15.269

Cm

244.06

3.496,11.331/4

119.93

13.51

13.513

Co

58.933

2.5071,4.0686/2

22.1466

8.832

8.835

-Cr

51.996

2.722,4.427/2

28.4056

8.56

9.061

20

11.576

Cs?

132.91

3.011,4.855/2

25/72

38.118

1.90#

7.886

Dy

162.5

3.591,5.6475/2

20

63.0674

8.55

8.689

Er

167.26

3.5588,5.5874/2

25

61.2823

9.066

8.6892

Fe

55.845

2.485,3.99/2

>13GPa

21.3375

7.9004

7.8983

Gd

157.25

3.6336,5.781/2

25

66.099

7.901

0.088

1.00794

3.776;6.162/2

11K

76.0858

0.076

0.207

He?

4.0026

3.501;5.721/2

3.48/.163

60.726

0.126

0.460

He

4.0026

3.47,5.54/4

3.95/.129

57.768

0.468

13.275

-Hf

178.49

3.1946,5.0511/2

25

44.6404

13.276

8.7983

Ho

164.93

3.5778,5.6178/2

25

62.2358

8.795

8.417

In

114.82

3.2517,4.9459/2

45.288

7.286

6.163

La

138.91

3.774,12.171/4

149.658

6.145

0.5398

0.53

9.8473

25

Li

6.941

3.111,5.093/2

78K

42.687

9.84

1.7362

Lu

174.97

3.5031,5.5509/2

25

58.9911

1.738

1.007

Mg

24.305

3.2094,5.2103/2

20

46.476

1.026

1.117

14.0067

4.02;6.601/4

21K

92.3804

0.971

7.0052

Na

22.990

3.767,6.154/2

5K

68.3545

7.007

7.400

Nd

144.24

3.6582;11.7966/4

20

136.721

8.90

22.576

Ni

58.693

2.65,4.33/2

20

26.333

22.59

7.060

Os

190.2

2.7343;4.32/2

25

27.9801

7.22

6.769

Pm

146.92

3.6721;11.8326/4

25

138.174

6.773

21.009

Pr

140.91

3.6725;11.835/4

20

138.232

21.02

12.362

Re

186.23

2.7609;4.457/2

20

29.4235

12.37

6.696

Ru

101.07

2.7058;4.2811/2

25

27.1434

6.697

2.9851

Sb

121.75

4.307;11.273/6

25

181.095

2.989

4.8044

Sc

44.956

3.3049;5.273/2

25

49.9999

4.79

2.627

-Se

78.96

4.3656;4.959/3

20

81.8465

2.992

3.794

Se

78.96

3.308,5.2653/1

1000

49.897

2.33#

2.375

Si

28.086

4.686,2.585/4

25/1atm

49.157

2.3

2.549

Si

28.086

3.8,6.28/4

25/>16

78.532

2.6/75

7.350

Sm

150.36

3.663,5.845/2

450

67.917

7.5?

2.549

Sm

150.36

3.618,11.66/2

25/4GPa

132.176

2.6

8.2526

-Sr

87.62

4.32,7.06/2

248

114.101

8.229

11.454

'Tb

158.93

3.601;5.6936/2

248

63.9368

11.5

6.234

Tc

98.906

2.743;4.40/2

25

28.6696

6.232

4.502

Te

127.603

4.4565,5.9268/3

25

101.9356

4.507

11.87

Ti

47.867

2.9503;4.6831/2

25

35.3007

11.85

9.317

204.38

3.4566;5.5248/2

18

57.1653

9.35

9.967

Tl

168.93

3.5375;5.5546/2

20

60.1954

9.3#

4.498

Tm

168.93

3.327,23.48/8

20/>9GPa

225.072

4.469

6.901

Tm

88.905

3.6474;5.7306/2

25

66.0214

7.0

7.137

173.04

3.8799,6.3859/2

25

83.249

7.133

6.5035

Yb

65.39

2.6646;4.9469/2

25

30.4169

6.506

Zn

91.224

3.2321;5.1477/2

25

46.5694

Zr

Calculation of Density and other parameters of elements of rhombohedral/trigonal system(7)[V=a 3(13cos2 +2cos3)1/2]
At.

At.wt.

a;/Z

t0C

exp

cal

As

74.922

4.1318;54.1670/2

25

36.589

5.78

5.772

10.811

5.057;58.0670/12

20

87.397

2.447

2.464
2.364

10.811

10.12,65.4670/108

Bi

208.98

4.5494;57.23670/1.5

Hg

200.59

3.005;70.520/1

-Po?

209.98

3.36;98.2170/1

Sb

121.76

4.30841;57.10830/1.5

Sm

150.36

8.996;23.2130/2.5

819.995

2.35

9.7663

31

53.281

9.807

13.716

25

24.277

13.546

5.731

36.638

9.3#

6.723

45.096

6.685

7.6629

81.4309

7.52

20

Calculation of Density and other parameters for elements of monoclinic system (2) [V=abcsin]
At.

At.wt.

a;b;c;/Z

Am?

241.06

Bi

208.98

t0C

exp

cal

3.025,11.887,2.83,106.110/2

97.7655

13.7#

8.186

6.674,6.117,3.304,110.30/

126.507

9.808#

10.969
19.542

Ce ?

140.12

3.135,3.173,4.798,91.920/4

''Ce

140.12

5.813,3.145,5.612,113.100/4

18.998

47.701

6.67#

9.859

94.372

6.67#

1.921

5.5;3.28;7.28;900/8

131.331

1.7

1.53

15.9994

5.403;3.429;5.086;132.530/4

69.439

1.495

2.360

Pviolet

30.974

9.21,9.15,22.6,106.10/84

25

1829.838

2.36

20.255

Pu

239.05

6.1835;4.8224;10.973;101.790/16

150

319.96

20.262

17.685

Pu

239.05

9.284,10.463,7.859,92.130/34

762.884

17.553

1.341

4S8

32.066

10.778,10.844,10.924,95.80/32

1270.224

1.96

2.016

Smo

32.066

8.442,13.0259,9.356,124.980/32

845.116

2.19

4.397

Se

78.96

9.054;9.083;11.601;90.810/32

953.942

4.809

25

20

Calculation of Density and other parameters for elements of tetragonal system(5)[V=a 2c]
At.

At.wt.

a;c/Z

t0C

exp

cal

'B

10.811

8.75,5.06/50

387.406

2.28

2.316

'B

10.811

10.12,14.14/192

1448.14

2.36

2.379

Ce

140.12

2.92,4.84/

41.268

6.757

5.636

Cl2

70.92

8.56;6.11/8

-185

447.702

2.03

2.104

Cs

132.90543

3.349,12.487/1

25/8

140.052

1.873

1.573

In

114.82

3.253;4.956/2

20

52.444

7.31

7.269

Np

237.05

4.897,13.388/16

313

321.052

19.379

19.611

Pa

231.036

3.932;3.238/2

20

50.06

15.322

15.32

'Pu

239.05

3.339,4.446/2

>463

49.568

16.0

16.011

Sn

118.69

5.832;3.1813/4

<18

108.203

7.265

7.284
8.54#

Sn

118.69

3.7,3.37/2

238.03

10.759,5.656/30

>9

46.135

6.56

654.716

18.11

18.105

Calculation of Density and other parameters for elements of triclinic system()[V=abc(1-cos2-cos2cos2 + 2(cosxcosxcos)1/2]
t0C

At.

At.wt.

u.c.d./Z

Pred

30.974

11.45,5.503,11.261,71.84
0
,90.370,71.560/28

exp

cal

635.228

2.16

2.26

Distribution of crystal structures of elements

Sc

F.c.c
.

B.c.c
.

Tet
.

Ortho
.

Hex
.

Rho.

monoc.

unknown

28

36

43

19

Examples of mineral elements in primitive cubic crystal system

Element

At.wt.

a/Z

exp

cal

Examples of mineral elements in bcc crystal system

Element

At.wt.

a/Z

exp

cal

Chromium
Cr
Iron
Fe
Tantalum
Ta

51.996

2.8839/2

23.99

7.2

7.2

55.85

2.874/2

23.74

7.6

7.81

180.95

3.3058/2

36.13

16.29

16.63

exp

cal

Examples of mineral elements in fcc system

At.

At.wt.

a/Z

Aluminum
Al
Copper
Cu
Diamond
C
Gold
Au
Lead
Pb
Nickel
Ni
Silicon
Si
Silver
Ag
Platimun
Pt

26.98

4.04/4

65.94

2.7

2.72

63.55

3.615/4

47.24

8.94

8.93

12.01

3.5668/8

45.38

3.51

3.52

196.97

4.0786/4

67.85

17.64

19.28

207.20

4.9505/4

121.32

11.37

11.34

58.69

3.5238/4

43.76

8.0

8.91

28.09

5.431/8

160.19

2.32

2.33

107.87

4.0862/4

68.23

10.5

10.5

195.08

3.9231/4

60.38

18

21.46

Examples of mineral elements in tetragonal crystal system

Element

At.wt.

a,c/Z

exp

cal

Fullerite
C60
Indium
In
Tin

720.66

14.22;13.56/4

2741.95

1.95

1.75

114.82

3.25;4.95/2

52.28

7.31

7.29

Sn

118.71

5.831;3.182/4

108.19

7.31

7.29

Examples of mineral elements in orthogonal crystal system

Element

At.wt.

u.c.d./Z

exp

cal

Arsenolamprite
As
Pararsenolamprite
As
Sulpher
S8

74.92

3.63;4.45;10.96/8

177.04

5.44

5.62

76.51

3.3633;10.196;10.314/18

353.69

5.94

6.47

256.53

10.45;12.845;24.46/16

3283.2
7

2.06

2.08

Examples of mineral elements in hexagonal system

At.

At.wt.

a;c/Z

exp

cal

Chaoite
C
Cadmium
Cd
Lonsdaleite
C
Rhenium
Re
Titanium
Ti

1201

8.948;14.078/168

976.17

3.38

3.43

112.41

2.979;5.617/2

43.17

8.6

8.65

12.01

2.52;4.12/4

22.66

3.41

3.52

186.21

2.76;4.458

29.41

21.03

21.03

47.88

2.95;4.69/2

35.35

4.4

4.5

Zinc
Zn

65.39

2.6591;4.9353/2

30.22

7.05

7.19

Examples of mineral elements in rhombohedral/trigonal crystal system

Element

At.wt.

u.c.d./Z

exp

cal

Antimony
Sb
Arsenic
As
Selenium
Se
Tellurium
Te

121.75

4.299;11.25/6

180.06

6.66

6.74

74.92

3.768;10.574/6

130.01

5.7

5.74

78.96

4.366;4.954/3

81.78

4.81

4.81

127.60

4.447;5.915/3

101.30

6.2

6.27

exp

cal

Examples of mineral elements in monoclinic crystal system

Element

At.wt.

u.c.d./Z

Radii of elements of SC and unknown (UK) crystal systems:

Element

Atomic

Ionic

Covalent

v.d.Waals

Crystal

At
Fr
Mn
Pm
Po
Rn
Si(dia)

1.27
3.48
1.61
2.05
1.35
1.20
1.11

1.27
unkn
1.40
1.85
1.90
1.20
1.10

1.5
2.60
1.39
unkn
unkn
1.45
1.11

2.02
3.48
2.05
2.43
2.0
2.20
2.10

0.76
1.94
0.81
1.28
1.08
unkn
0.40

Radii of elements of bcc crystal system:

Element

Atomic

Ionic

covalent

v.d.waal
s

crystal

Ba
Cr
Cs
Eu
Fe
K
Li
Mo
Na

2.53
1.66
2.98
2.31
1.56
2.43
1.67
1.90
1.90

2.15
1.40
2.60
1.85
1.40
2.20
1.45
1.45
1.80

1.98
1.27
2.25
unkn
1.25
1.95
1.34
1.45
1.54

2.68
1.27
nd
nd
2.0
2.75
1.82
nd
2.27

1.49
0.76
1.81
1.31
0.69
1.52
0.90
0.79
1.16

Nb
Ra
Rb
Ta
V
W

1.98
unkn
2.65
2.00
1.71
1.93

1.45
2.15
2.35
1.45
1.35
1.35

1.37
unkn
2.11
1.38
1.25
1.46

nd
nd
nd
nd
nd
nd

0.78
1.62
1.66
0.78
0.68
0.74

Radii of elements of fcc Crystal system:

Element

Atomic

ionic

Covalen
t

v.d.Waals

crystal

Ac
Ag
Al
Ar
Au
Ca
Cu
Ge
He
Ir
Kr
Ne
Ni
Pb
Pd
Pt

1.95
1.65
1.18
0.71
1.74
1.94
1.45
1.25
0.31
1.80
0.88
0.38
1.49
1.54
1.69
1.77

1.95
1.60
1.25
0.71
1.35
1,80
1.35
1.25
0.31
1.35
0.88
0.38
1.35
1.80
1.40
1.35

2.01
1.53
1.18
0.97
1.44
1.74
1.38
1.22
0.32
1.37
1.10
0.69
1.21
1.47
1.31
1.28

2.0
1.72
2.1
1.88
1.66
2.4
1.40
2.1
1.40
2.0
2.02
1.54
1.63
2.02
1.63
1.75

1.26
1.29
0.53
unkn
1.51
1.14
0.71
0.53
unkn
0.77
unkn
unkn
0.70
1.49
0.78
0.74

Rh
Sr
Th
Xe
Yb

1.73
2.19
1.80
1.08
2.22

1.35
2.00
1.80
1.08
1.75

1.35
1.92
1.65
1.30
1.74

2.05
2.55
2.40
2.15
2.28

0.81
1.32
1.09
0.62
1.13

Radii of elements of Tetragonal crystal system:

element

Atomic

ionic

covalent

v.d.Waals

Crystal

In
Pa
Sn

1.56
1.80
1.45

1.55
1.80
1.45

1.44
unkn
1.41

1.93
nd
2.17

0.94
1.09
0.69

v.d.Waals

crystal

Radii of elements of Orthorhombic crystal system:

element

Atomic

ionic

covalent

Br
Cl
Ga
I
Np
S
U

0.94
0.79
1.36
1.15
1.75
0.88
1.75

1.15
1.00
1.30
1.40
1.75
1.00
1.75

1.14
0.99
1.26
1.33
unkn
1.02
unkn

1.85
1.75
1.87
1.98
nd
1.80
1.86

1.82
1.67
0.76
2.06
unkn
0.43
0.87

Radii of elements of Hexagonal crystal system:

element

Atomic

ionic

covalent

v.d.Waals

crystal

Am
Be
C
Cd
Ce
Cm
Co
Dy
Er
Gd
H
Hf
Ho
La
Lu

1.75
1.12
0.67
1.61
1.85
unkn
1.52
2.28
2.26
2.33
0.53
2.08
2.26
1.95
2.17

1.75
1.05
0.70
1.55
1.85
unkn
1.35
1.75
1.75
1.80
0.25
1.55
1.75
1.95
1.75

unkn
0.90
0.77
1.48
unkn
unkn
1.26
unkn
unkn
unkn
0.37
1.50
unkn
1.69
1.60

nd
nd
1.70
1.58
nd
nd
nd
nd
nd
nd
1.2
nd
nd
nd
nd

1.12
0.41
0.29
0.92
1.15
1.11
0.54
1.05
1.03
1.08
0.1
0.85
1.04
1.36
1.00

Mg
N
Nd
Os
Pr
Re
Ru
Sc
Tb
Tc
Ti
Tl
Tm
Y
Zn
Zr

1.45
0.56
2.06
1.85
2.47
1.88
1.78
1.84
2.25
1.83
1.76
1.56
2.25
2.12
1.42
2.05

1.50
0.65
1.85
1.30
1.85
1.35
1.30
1.60
1.75
1.35
1.40
1.90
1.75
1.85
1.35
1.55

1.30
0.75
unkn
1.28
unkn
1.59
1.26
1.44
unkn
1.56
1.36
1.48
unkn
1.62
1.31
1.48

1.73
1.55
nd
nd
nd
nd
nd
nd
nd
nd
nd
1.96
nd
nd
1.39
nd

0.86
0.30
1.30
0.77
1.32
0.77
0.82
0.89
1.18
0.79
0.75
1.03
1.02
1.04
0.74
0.85

Radii of elements of Trigonal/Rhomohedral crystal system:

element

Atomic

Ionic

covalent

v.d.Waals

Crystal

As
B(rhom)
Hg(rhom
)
Sb
Sm
Te

1.14
0.87
1.71
1.33
2.38
1.23

1.15
0.85
1.50
1.45
1.85
1.40

1.19
0.82
1.49
1.38
unkn
1.35

1.85
nd
1.55
nd
nd
2.06

0.72
0.25
0.83
0.90
1.10
1.11

Radii of elements of Monoclinic crystal system:

element

Atomic

Ionic

covalent

v.d.Waals

crystal

Bi
F
O
Pu
Se

1.43
0.42
0.48
1.75
1.03

1.60
0.50
0.60
1.75
1.15

1.46
0.71
0.73
unkn
1.16

nd
1.47
1.52
nd
1.90

1.17
1.19
1.21
1.00
0.56

covalent

v.d.Waals

Crystal

Radii of elements of Triclinic crystal system:

Element

Atomic

Ionic

0.98

1.00

1.06

1.80

0.31

Examples of cubic compounds with unit cell edge length:

Comp.

a()

Comp.

a()

Comp.

a()

FeS2
KCl
ZnS
SrTiO3

5.41
6.28
4.1
3.905

LiH
MnO
UO
KBr

4.08
4.43
4.92
6.59

NH4I
AgBr
MgO
AgCl

7.24
5.77
4.20
5.55

Comp.

a()

Comp.

a()

Comp.

a()

FeO
TiC
CdCl2
CeO2
Fe3O4

4.307
4.328
5

RbI
PbS
CaO
MgS
ZnS
ThO2
MgAl2O4

7.33
5.92

MnS
CuCl
ZrO2
MgFe2O4

Calculation of density and other parameters of cubic compounds with NaCl type
(f.c.c.) crystal lattice:
Comp.

M.W.

u.c.d.

exp

cal

NaCl

58.44

5.640
2

179.425

2.165

2.1627

ZnS
PbS
FeSe
NiSbS
MgO
CaO
SrO
BaO
TiO
MnO
FeO
CoO
NiO
CdO
SnAs
TiC
UC
MgS

97.459
239.26
7
134.80
6
212.52
40.304
4
56.077
4
103.62
153.32
6
63.866
4
70.937
4
71.844

5.42
5.936
5.41
5.91
4.213
4.810
5
5.160
5.539
4.177
4.445
4.307
4.260
4.176
9
4.695
3
5.724

159.22
209.161
158.34
206.425
74.778
111.319
137.388
169.939
72.877
87.824
79.896
77.309
72.872
103.512
187.621
81.0984
121.655
3

4.090
7.60
4.72
6.85
3.58
3.35
4.70
5.72
4.95
5.37
5.745
6.44
6.67
8.15

4.064
7.596
5.653
6.836
3.579
3.345
5.008
5.991
5.819
5.363
5.971
6.436
6.806
8.237
6.852
4.904
13.647
2.662

4.93
13.63
2.68

CaS
SrS
BaS
MnS
MgSe
CaSe
SrSe
BaSe
CaTe
SrTe
BaTe
LiF
LiCl
LiBr
LiI
LiH
NaF
NaBr
NaI
NaH
LaN
NpN??
PuN
ScN
TiN
UN
ZrN
KF
KCl
KBr
KI

74.932
6
74.692
8
128.41
193.61
59.89
250.04
56.372
72.145
119.68
7
169.39
7
87.005
103.26
8
119.04
1
166.58
3
216.29
3
167.68
215.22
3
264.93
25.939
42.39
86.85
133.85

8
4.328
5
4.955
5.200
5.694
8
6.020
6.386
5.224
5.462
5.924
6.246
6.6
6.356
6.66
7.0
4.035
1
5.139
6
5.501
3
6.00
4.083
4.64
5.977
2
6.473
4.890
5.291

140.608
184.687
218.167
260.427
142.564
162.95
207.896
243.672
287.496
256.774
295.408
343.0
65.7
135.765
166.493
216.0
68.067
99.897
213.547
271.217
116.93
148.137
117.498
118.082
87.528
76.225
116.93
93.391
152.873
249.226
287.052

2.59
3.7
4.25
3.99
4.2
3.57
4.38
5.13
4.87
4.839
5.13
2.6390
5
2.64
2.07
3.46
4.076
0.82
2.558
3.21
3.67
1.396
unkn
14.4
3.6
5.4
14.4
2.48
1.984
2.75
3.123

2.594
3.643
4.319
4.052
4.208
3.802
4.539
4.995
4.336
4.808
5.129
2.622
2.637
2.073
3.464
4.115
0.775
2.791
3.199
3.67
1.363
6.854??
14.23
4.473
5.39
14.312
2.523
1.986
2.773
3.125
3.125

RbF
RbCl
RbBr
RbI
AgF
AgCl
AgBr
CsF

7.949
41.988
102.89
4
149.89
23.998
152.91
2
251.05
7
253.05
7
58.963
61.874
252.03
7
105.23
1
58.096
7
74.551
119.9
166.00
3
104.46
6
120.92
1
165.37
2
212.36

2
4.897
9
4.906
4.44
4.24
4.89
4.537
5.347
6.293
1
6.596
6
7.065
5
5.651
6
6.581
6.889
7.342
4.92
5.549
5.774
6
6.014

352.719
180.515
285.02
326.94
395.77
119.095
170.861
192.56
217.516

3.12
3.557
2.80
3.35
3.11
5.852
5.56
6.473
4.115

3.843
2.817
3.359
3.564
7.073??
5.57
6.475
4.637

8
126.86
8
143.32
3
187.77
4
151.90
8

Examples of cubic compounds with ZnS (zinc blende) type (f.c.c.) crystal lattice:
Comp.

M.W.

u.c.d.

exp

cal

CuF
CuCl
CuBr
CuI
-AgI
MnS
-MnSe
BeS
BeSe
BeTe
ZnS
ZnSe
ZnTe
SiC
-CdS

82.544
98.999
142.58
6
190.45
234.77
87.004
133.89
8
41.078
2
87.975
136.61
5
97.459

4.255
5.416
5.6905
6.051
6.495
5.60
5.88
4.8624
5.07
5.54
5.406
5.667
6.1026
4.358
5.818

77.037
158.86
8
184.26
9
221.55
5
273.99
2
175.61
6
203.29
7
114.96
1

7.1
4.145
4.71
5.67
5.675
3.99
5.45
2.36
unkn
5.1
4.09
5.27
5.9
3.21
4.82

7.115
4.138
5.138
5.708
5.6895
3.29
4.373
2.373
4.482
5.335
4.096
5.267
5.639
3.217
4.871

CdSe
CdTe
HgS
HgSe
HgTe
BN
BP
Bas
AlP
AlAs
AlSb
GaP
GaAs
GaSb
InP
InAs
InSb

144.35
5
192.99
5
40.097
144.47
7
191.37
3
240.01
3
232.65
9
279.55
5
329.18
24.819
41.785
5
85.734
57.955
2
101.90
4
148.74
2
100.69
7
144.64
5
191.48

6.077
6.481
5.8517
6.085
6.453
3.616
4.538
4.777
5.451
5.662
6.1347
5.448
5.6534
6.095
5.869
6.058
6.4782

130.32
4
170.03
1
157.98
9
181.99
5
227.27
1
82.768
196.93
4
224.42
3
272.22
4
200.37
6
225.31
1
268.71
1
47.281
93.453
109.01
161.96
8
181.51
4
230.87

5.816
6.2
8.1
8.3
8.1
3.45
2.9
5.22
2.85
3.72
4.26
4.138
5.3176
5.614
4.81
5.67
5.775

5.662
5.854
7.710
8.239
8.134
3.486
2.969
5.222
2.376
3.728
4.278
4.135
5.315
5.615
4.789
5.667
5.778

3
145.79
4
189.74
2
236.58

7
161.70
0
180.68
8
226.42
3
202.15
9
222.32
5
271.87
1

Examples of cubic compounds with bcc crystal lattice: V = a3

Comp.

M.W.

u.c.d.

exp

cal

Tl2O3
MgAl2O4

456.76
5
142.27

10.5468/8
8.08/8

1173.17
3
528.18

10.
2
3.4
4

10.34
3.577

Examples of compounds of tetragonal crystal system: V = a2c

Comp.

M.W.

u.c.d./Z

exp

cal

SnO2
TiO2
SnO2
MnO2
NH4Br
TiO2(ruti)

150.70
8
79.865
150.70
8
86.936
97.942
6
79.865

3.18;6.69/2
4.5937;2.9581/2
4.737;3.186/2
4.4;2.87
5.123;4.193/2
4.594;2.958/2

67.65
62.422
71.499
6
55.563
110.04
6
62.428

6.95
4.249
3
7.009
6
5.1
2.429
4.232

7.4
4.248
6.998
5.195
2.955
4.25

Examples of compounds of Orthorhombic Crystal Lattice:V=abc

Comp.

M.W.

u.c.d./Z

exp

cal

CaSO4
Li2PdO2
CaCO3arag
AgNO3
KNO3
PbSO4
Al2O3

136.14
152.3
100.086
169.874
101.103
303.262
101.961

6.245;6.995;6.993/4
3.74;2.98;9.35/2
4.95;7.96;5.74/4
6.995;7.328;10.11/8
5.414;9.164;6.431/4
8.475,5.356,6.95
4.1,4.785,12.991/6

305.481
104.208
226.167
518.232
319.07
315.475
254.864

2.96
4.85
2.83
4.35
2.109
6.29
3.98

2.959
4.852
2.938
4.353
2.104
6.383
3.985

Examples of compounds of Hexagonal Crystal SystemV=0.866 a2c

Comp.

M.W.

u.c.d.

exp/z

cal

TiO2
CrO2
GeO2??
IrO2
MnO2
MoO2
NbO2
OsO2
PbO2
RuO2
SnO2
TaO2
WO2
CoF2
FeF2
MgF2
MnF2
NiF2
PdF2
ZnF2

79.865
83.994
104.60
8
224.21
8
86.936
127.93
8
124.90
4
222.22
8
239.19
8
133.06
8
150.70
8
212.94
8
215.83
8
96.929
93.841
62.301
92.934
96.689
144.41
6
103.38

4.5937,2.9581/2
4.41,2.91/2
4.395,2.859/1
4.49,3.14/2
4.396,2.871/2
4.86,2.79/2
4.77,2.96/2
4.51,3.19/2
4.946,3.379/2
4.51,3.11/2
4.7373,3.1864/2
4.709,3.065/2
4.86,2.77/2
4.6951,3.1796/2
4.6966,3.3091/
4.623,3.052/
4.8734,3.3099/
4.6506,3.0836/
4.931,3.367/
4.7034,3.1335/

62.42
2
56.59
4
47.82
4
63.30
2
55.48
2
65.89
9
67.34
9
64.88
5
82.66
0
63.25
8
71.50
9
67.96
5
56.66
70.09
1
72.99
2
65.22
8

4.23
4.89
4.228
11.66
5.03
6.47
5.9
11.4
9.38
6.97
6.95
9.95
12.1
4.46
4.09
3.148
3.98
4.72
5.76
4.95

4.248
4.927
3.631??
11.76
5.202
6.4455
6.157
11.371
9.607
6.984
6.997
10.402
12.647
4.591
4.268
3.171
3.925
4.813
5.857
4.952

78.61
0
66.69
2
81.86
8
69.31
9

Examples of compounds with rhombohedral crystal lattices:

3cos2+2cos3)1/2
Comp.

M.W.

u.c.d.

exp

Al2O3
NaNO3
MgAl2O4
Fe2O3

101.96
84.994
169.874
159.69

15.21
6.3247;47.270/2
7.151
5.427;55.30/2

3518.74
4
124.862

3.95
2.25
7
3.64
5.24
2

100.698

V = a3.(1-

cal

2.26
5.265

Examples of organic compounds found as minerals

Compound

m.wt.

u.c.d./Z

exp

cal

Dinite
C20H36
Evenkite
(CH3)2(CH2)22
Fichtelite
C19H34
Hartite
C20H34
Idrialite
C22H36
Karpatite
C24H12
Kratochvilite
(C6H4)2CH2
Ravatite
C14H10
Simonellite
C19H24

276.51

12.356;12.762;11.427/4

1801.89

1.01

1.02

338.66

7.47;4.98;65.85/4

2449.66

0.87

0.92

262.48

831.39

1.032

1.05

1711.06

1.04

1.07

278.35

10.706;7.458;10.824
105.850/2
11.407;20.952;7.406
93.9410;100.750;80.4990/4
8.07;6.42;27.75/4

1437.71

1.236

1.29

300.36

16.094;4.69;10.049;110.790/2

709.12

1.35

1.41

166.22

8.514;5.744;18.52/4

905.71

1.21

1.22

178.23

8.392;6.181;9.55898.480/2

490.36

1.11

1.2071

252.40

9.231;9.134;36.01/8

3034.22

1.08

1.10

274.49

Examples of Minerals of Cubic Crystal System: V=a3

Mineral/Formula

M.W.

u.c.d./Z

exp

cal

Alabandite
MnS
Almandine
Fe2+3Al2(SiO4)3
Alum(K)
KAl(SO4)2.12H2O

87.00

5.214/4

141.75

3.99

4.08

497.75

11.526/8

1531.21

4.19

4.32

474.39

12.133/4

1786.09
5

1.71

1.76

Alum(Na)
NaAl(SO4)2.12H2O
Alumotungtite
(W,Al)(O,OH)3?
Arsenolite
As2O3
Aurostibite
AuSb2
Avicennite
Tl2O3
Calvertite
Cu5Ge0.5S4
Chromite
FeCr2O4
Corderoite
Hg3S2Cl2
Cuperite
Cu2O
Fluorite
CaF2
Franklinite
(Zn,Mn2+,Fe2+)(Fe3+,Mn3+)2O4
Galaxite
MnMgFeO4
Galena
PbS
Gersdorffite
NiAsS
Goldamalgum
(Au,Ag)Hg
Halite

458.28

12.214/4

1.67

1.65

216.36

10.2/8

1822.10
6

2.71

2.71

197.84

11.0457/16

1061.21

3.90

3.70

440.49

6.66/4

1347.66

9.98

9.9

661.15

10.5468/10

295.408

9.57
4

9.36

495.06

5.337/1

1173.17
3

5.41

152.0

4.79

584.28

6.85

714.52

6.1

77.83

3.13

223.84
736.81
143.09
78.07

8.36/8

5.09

8.94/4

6.85

4.2696/2

6.11

5.463/4

236.54

8.42/8

172.72

8.271/8

239.27

5.936/4

165.68

5.719/4

375.28

10.01/25

3.18
5.26
163.04

4.23
7.6

565.81

5.6402/4

5.14
4.05

596.95

58.44

5.41

7.4
5.88

209.16

6.11

187.05

15.5
3

15.47
2.16

NaCl
Hunchunite
(Au,Ag)2Pb
Kobeite
Y0.9U0.1Ti1.5Nb0.5O5(OH)
Lazurite
Na3CaAl3Si3O12S
Magnetite
Fe23+Fe2+O4
Nabaphite
NaBaPO4.9H2O
Periclase
MgO
Petzite
Ag3AuTe2
Pyrite
FeS2
Pyrope
Mg3Al2(SiO4)3
Sillenite
Bi12SiO20
Sodalite
Na8Al6Si6O24Cl2
Sphalerite
(Zn,Fe)S
Sperrylite
PtAs2
Spinel
MgAl2O4
Sylvite
KCl

1003.00
556.58

7.933/8

2.17

14.81

16.0

4.19

4.6

2.19

2.4

5.21

5.15

2.26

2.3

3.67

3.78

9.21

8.92

5.01

5.01

3.56

3.74

8.98

9.3

2.32

2.29

4.08

4.05

10.78

10.5
8

3.58

179.43
319.1

5.0210/1
499.24

498.31

9.105/2
126.58

231.54

8.391/8
754.81

417.43

10.711/4

40.30

4.203/4

775.77

10.38/8

119.98

5.417/4

483.13

11.459/8

2855.8
4

10.184/4

590.80
1228,83
74.25
1118.39
158.96
1504.67
8.85/1
969.21

1056.22
5.406/4

96.98

693.15
5.967/4

344.92

157.99
8.08/8

142.27

212.46
6.2931/4

74.55

1.99
527.51

3.64

Walfordite
(Fe3+)0.65(Te6+)0.35(Te4+)3O8
Zhanghengite
(Cu0.6,Fe0.1,Zn0.2,Al0.05,Cr0.05)

11.011/4

2.94

591.76

249.23

1.99

2.952/1

3.92

60.74

1335.0

2.53

25.72

3.92

Examples of Minerals of Tetragonal Crystal System: V= a2c

Mineral/Formula

M.W.

u.c.d./Z

exp

cal

Abernathyite
K(UO2)(AsO4).3H2O
Abswurmbachite
CuMn3+O8(SiO4)
Bellidoite
Cu2Se
Benleonardite
Ag8Sb0.5As0.5Te2S3
Chalcopyrite
CuFe2+S2
Chrombismite
Bi16CrO27
Cristobalite
SiO2
Formanite

502.0914

7.176;18.926/4

933.40

3.32

3.572

613.253

9.406;18.546/8

1640.82

4.96

4.98

333.852

7.75;11.41/9

685.31

7.03

7.28

1312.68

6.603;12.726/2

554.9

7.79

7.86

183.53

5.28;10.41/4

290.21

4.19

4.20

3827.67

8.649;17.24/2

1289.6

9.86

9.8

60.08

4.971;6.918/4

170.95

2.27

2.33

206.056

11.52;11.74/32

1558.02

7.03

7.03

YTaO4
Leucite
KAlSi2O6
Maucherite
Ni11As8
Pinnoite
MgB2O4.3(H2O)
Piypite
K2Cu2(SO4)2O
Potarite
PdHg
Rutile
TiO2
Scheelite
CaWO4
Sincosite
CaV25+O2(PO4)25H2O
tetra-auricupride
AuCu
Urea
CO(NH2)2
Weddellite
Ca(C2O4)
Wulfenite
PbMoO4
Zircon
ZrSiO4

218.246

13.09;13.75/16

2356.04

2.47

2.46

1244.96

6.868;21.8/4

1028.29

7.83

8.04

163.981

7.617;8.19/4

475.17

2.29

2.29

413.413

13.6;4.98/4

921.101

3.1

2.98

307.013

3.026;3.7062/14

33.918

14.88

15.039

79.88

594;2.959/2

62.43

4.25

4.25

387.93

5.242;11.373/4

312.49

6.01

6.12

453.98

8.895;12.727/4

1007.0

2.99

2.97

260.51

3.96;3.67/2

57.55

15.03

15.03

60.06

5.646;4.701/2

149.86

1.33

1.33

164.13

12.33;7.353/8

1117.87

1.95

2.02

367.14

5.435;12.11/4

357.72

6.75

6.82

183.31

6.607;5.982/4

251.13

4.714

4.65

Examples of Minerals of Orthorhombic Crystal System: V= abc

Mineral/Formula

m.wt.

u.c.d./Z

exp

cal

Anilite
Cu7S4
Attikaite
Ca3Cu2Al2(AsO4)4(OH)42H2O
Barylite
BaBe2Si2O7
Bertossaite
Li2CaAl4(PO4)4(OH)4
Billingsleyite
Ag7AsS6
Bismuyhitnite
Bi2S3
Caledonite
Pb5Cu2(CO3)(SO4)3(OH)6
Chelyabinskite
(Ca,Mg)3Si(OH)6(SO4,CO3)29H2O
Cobaltite
CoAsS
Empressite
AgTe
Hamergite
BeBO3(OH)
Krennerite
AuTe2
Lautite
CuAsS
Mckinstryite
(Ag,Cu)2S

573.09

7.89;7.84;11.01/4

681.05

5.68

5.59

944.79

10.01;8.199;22.78/4

1869.6

3.36

3.2

323.52

9.82;11.65;4.673/4

534.61

4.04

4.02

609.8

11.48;15.73;7.23/4

1305.6

3.10

3.1

1022.4

14.96;14.99;10.56/8

2368.08

5.92

5.74

514.16

11.13;11.27;3.97/4

497.98

7.0

6.86

1613.34

20.088;7.143;6.564/2

941.86

5.05

5.69

574.77

19.01;20.93;22.45/18

8932.4

1.92

1.91

165.92

5.57;5.582;5.582/4

173.55

6.33

6.35

235.27

8.882;20.1;4.614/16

823.73

7.55

7.59

93.84

9.76;12.23;4.43/8

528.79

2.372

2.36

452.17

16.54;8.82;4.46/8

650.64

8.53

9.23

170.53

3.79;5.43;11.42/4

235.02

4.9

4.82

212.34

14.043;150677;7.803/32

1727.85

6.61

6.57

Mercallite
KHSO4
Pertsevite
Mg2(BO3)F
Polarite
Pd(Bi,Pb)
Sinoite
Si2N2O
Smirnite
Bi2Te4+O5
Spertiniite
Cu(OH)2
Stephanite
Ag5SbS4
Stibiocolumbite
SbNbO4
Stiiotantalite
SbTaO4
Struvite-K
KMg(PO4).6H2O
Thermonatrite
Na2CO3H2O

136.17

8.412;9.8;19.957/16

1645.21

2.33

2.20

130.82

20.49;4.571;11.89/12

1113.61

2.31

2.34

314.96

7.191;8.693;10.681/16

667.68

12.51

12.53

100.18

5.473;8.84;4.835/4

234.00

2.82

2.84

625.56

16.447;5.513;11.579/8

1049.89

7.78

7.91

97.56

2.951;10.592;5.257/4

164.32

3.93

3.94

789.36

7.793;12.295;8.506/4

815.0

6.25

6.43

278.65

4.929;11.797;5.559/4

323.24

5.98

5.73

366.70

4.9;11.79;5.57/4

321.78

6.7

7.57

266.47

6.903;6.174;11.146/2

475.03

1.93

1.86

124.0

10.72;5.249;6.469/4

364.01

2.255

2.26

Examples of Minerals of Rhombohedral/Trigonal Crystal System:

Mineral/Formula

M.wt.

u.c.d./Z

exp

cal

Acetamide

59.07

11.44;13.5/18

1530.09

1.17

1.15

CO (CH3)(NH2)
Amakinite
(Fe2+,Mg)(OH)2
Berndite
SnS2
Bismuth
Bi
Burtite
CaSn(OH)6
Belendoffite
Cu7Hg6
Calcite
CaCO3
Carlinite
Tl2S
Corundum
Al2O3
Dolomite
CaMg(CO3)2
Ellisite
Tl3AsS3
Gordaite
NaZn(SO4)(OH)6Cl.6(H2O)
Hatrurite
CaSiO5
Hongshiite
PtCu
Jarosite
KFe3(SO4)2(OH)6
Magnesite
MgCO3

83.46

6.917;14.52/12

601.63

2.95

2.76

182.81

3.639;5.868/1

67.30

4.5

4.51

208.98

4.537;11.838/6

211.03

9.75

9.87

500.81

7.21;17.03/3

766.68

3.09

3.25

1648.36

13.36;16.161/12

2498.11

13.12

13.15

100.09

4.989;17.062/6

367.78

2.71

2.71

440.83

12.12;18.175/27

2312.12

8.1

8.55

101.96

4.751;12.97/6

253.54

4.05

4.01

184.4

4.842;15.95/3

323.85

2.84

2.84

784.27

12.324;9.647/7

1268.9

7.1

7.18

626.2

8.363;13.018/2

788.5

2.627

2.64

228.32

7.15;25.56/9

1131.63

3.02

3.02

258.63

10.703;13.197/48

1309.23

15.63

15.74

184.4

4.842;15.95/3

323.85

2.84

2.84

84.31

4.633;15.15/6

281.62

3.0

2.98

Millerite
NiS
Monohydrocalcite
CaCO3.H2O
Rhodochcrosite
MnCO3
Siderite
Fe2+CO3
Simpsonite
Al4(Ta,Nb)3O13(OH)
Sphaerocobaltite
CaCO3
Spiokopite
Cu39S26
Stistaite
SnSb
Tellurium
Te
Tistarite
Ti2O3
Trechmannite
AgAsS2
Zlatogorite
CuNiS2

90.76

9.62;3.149/9

252.38

5.5

5.37

119.10

10.566;7.573/9

732.18

2.38

2.41

114.95

4.777;15.67/6

309.68

3.69

3.70

115.86

4.72;15.46/6

298.28

3.96

3.87

813.65

7.377;4.514/1

212.74

6.7

6.35

118.94

4.659;14.957/6

281.16

4.1

4.21

121.03

22.962;41.429/18

18917.1

5.13

5.33

240.46

8.648;10.675/12

691.4

6.91

6.93

127.60

4.447,5.915/3

101.30

6.27

6.24

142.66

5.158;13.611/6

313.61

4.53

4.566

246.92

13.98;9.12/18

1543.62

4.78

4.78

365.74

4.0489;5.1358/1

72.91

8.21

8.33

Examples of Minerals of Hexagonal Crystal System:

Mineral/Formula

M.Wt.

u.c.d./Z

exp

cal

Afghanite
(Na,Ca,K)8(Si,Al)12O24(SO4,Cl,CO3)H2O
Apatite
Ca5(PO4)3Cl
Benitoite
BaTiSi3O9
Berborite
Be2(BO3)(OH,F).(H2O)
Beryl
Be3Al2(SiO3)6
Cancrenite
Na6Ca2Al6Si6O24(CO3)2
Chaoite
C
Hematite
Fe2O3
Hydroxy-cancrinite
Na4(AlSiO4)3(OH).H2O
Koutakite
Cu5As2
Mixite
BiCu6(AsO4)3(OH)6.3H2O
Nickeline
NiAs
Orcelite
Ni5-0.23As2
Penfieldite
Pb2Cl3(OH)

1200.45

12.77;21.35/4

3015.2

2.64

2.59

520.76

9.598;6.776/2

540.59

3.20

3.15

413.46

6.641;9.76/2

366.3

3.6

3.75

112.35

4.433;10.638/2

181.04

2.2

2.06

537.5

9.215;9.192/2

675.98

2.76

2.64

1052.50

12.7;5.15/1

719.36

2.45

2.43

12.01

8.948;14.078/168

976.17

3.38

3.43

59.69

5.0317;13.737/6

301.2

5.3

5.28

484.18

12.664;5.159/2

716.54

2.32

2.24

467.57

11.51;14.54/18

1668.19

8.48

8.38

1163.10

13.63;5.9/2

949.24

3.8

4.07

133.61

3.609;5.019/2

56.61

7.79

7.84

429.81

6.815;12.498/6

481.69

6.5

8.5

537.77

11.28;48.65/36

5360.83

5.82

6.0

Sobolevskeite
PdBi
Stibiopalladinite
Pd5Sb2
Vanadinite
Pb5(VO4)3Cl
Vaterite
CaCO3
Weissite
Cu5Te3
Zincite
ZnMnO

315.4

4.23;5.69/2

88.17

11.88

11.88

775.60

7.606;14.21/6

711.93

9.5

10.85

1416.27

10.317;7.338/2

678.72

6.94

6.93

100.09

7.135;16.98/12

748.61

2.54

2.66

700.53

12.54;21.69/15

2953.74

6.0

5.83

80.34

3.242;5.176/2

47.11

5.66

5.56

Examples of Minerals of Monoclinic Crystal System:

Comp./formula

M.W.

u.c.d./Z

exp

cal

Acanthite
Ag2S
Acuminite
SrAlF4(OH)H2O
Afwillite
Ca3Si2O4(OH)6
Alacranite
As8S9
Alamosite
PbSiO3
Arsenopyrite
FeAsS

247.80

4.229;6.931;7.862;
99.610/4
13.223;5.175;14.251
111.610/8
11.36;5.47;13.09
98.4330/4
9.942;9.601;9.178;
101.940/2
11.209;7.041;12.22
113.150 /12
5.74;5.68;5.79
112.170/4

227.21

7.25

7.256

906.64

3.3

3.31

806.73

2.62

2.82

857..12

3.43

3.44

886.78

6.49

6.37

174.82

6.07

6.19

225.62
342.45
887.962
238.28
162.83

Artinite
Ag2(CO3)(OH)23H2O
Aschamalmite
Pb6Bi2S9
Aurivilliusite
Hg+Hg2+OI
Baddeleyite
ZrO2
Bakerite
Ca4B4(BO4)(SiO4)3(OH)3H2O
Barahonaite
AlCa,Cu,Na,Fe+3Al)12
Barytocalcite
BaCa(CO3)2
Bazhenovite
CaS5CaS2O3,6Ca(OH)2.20H2O
Bischofite
MgCl2.6H2O
Borax
Na2B4O5(OH)4.8H2O
Brezinaite
Cr3O4
Cannizzarite
Pb4Bi6S13
Caryopilite
Mn+2MgZnFe+2)3(SiAs)2O5(OH,Cl)4
Chalcocite
Cu2S
Datolite
CaBSiO4(OH)
Diopside

196.68
1949.75
544.088
123.22
623.65
2052.55
297.42
1157.48
203.30
381.37
284.25
2499.54
373.76
159.16
159.981
216.55

16.56;3.15;6.22
990/2
13.71;4.09;31.43
910/4
17.58;6.979;6.693
101.720/8
5.1477;5.203;5.3156
99.380/4
4.85;7.627;9.659
90.2550/1
10.161;22.39;10.545
93.30/2
8.134;5.229;6.547
73.8670/2
8.45;17.47;8.24;
119.50/1
9.9;7.15;6.1
93.70/2
11.858;10.67;12.67
106.580 /4
5.96;3.425;11.27;
91.5330/2
4.13;4.9;15.48
98.560/0.5
5.668;9.811;7.527
104.520/2
11.881;27.323;13.491
116.350 /96
9.66;7.64;4.83;
90.150/4
9.761;8.926;5.258;

320.47

2.01

2.04

1762.13

7.27

7.35

804.05

8.961

8.989

140.47

5.75

5.83

357.29

2.8

2.90

2395.1

2.85

2.77

267.5

3.65

3.69

1058.7

1.83

1.82

430.89

1.57

1.57

1537.46

1.71

1.65

229.97

4.12

4.10

309.78

6.7

6.7

405.2

3.06

2.87

3924.48

5.65

6.46

356.46

2.9

2.98

440.80

3.4

3.26

CaMgSi2O6
Euclase
BeAlSiO4(OH)
Grumiplucite
HgBi2S4
Gypsum
CaSO42H2O
Howlite
Ca2B5SiO9(OH)5
Hoelite
C14H8O2(C6H4)2(CO2)
Hydroxylwagnerite
Mg2(PO4)(OH)
Jadeite
Na(AlFe3+)Si2O6
Kainite
MgSO4.KCl.3H2O
Lazulite
MgAl2(PO4)2(OH)2
Leadhillite
Pb4(SO4)(CO3).(OH)2
Lutecite/Moganite
SiO2
Mendozite
NaAl(SO4)2.11H2O
Mirabilite
Na2SO410H2O
Montmorilonite
NaCaAl2Si4O10(OH)2(H2O)10
Navajoite
V2O5.3H2O

145.08
746.81
172.17
391.32
208.22
160.59
205.03
248.97
302.23
1078.9
60.08
440.27
322.20
549.07
235.93

105.80/4
4.763;14.29;4.618;
100.30/4
14.164;4.053;13.967
118.2830/4
5.68;15.18;6.29
113.8330/4
12.78;9.33;8.6;
104.830/4
15.81;3.967;7.876
102.670/2
9.656;12.859;12.069
108.490/16
9.418;8.562;5.219;10
7.560/4
19.72;16.23;9.53
94.920/16
7.1526;7.278;7.2334;
89.2330/4
9.08;20.76;11.56
89.80 /8
8.758;4.876;10.715
90.090/12
21.75;9.108;8.298
92.470/4
12.82;10.35;11.48
107.660/4
5.178;8.94;9.95
99.90/1
34.94;3.597;11.79
95.980/10

309.29

3.04

3.12

706.08

6.998

7.02

496.09

2.3

2.31

991.28

2.58

2.62

481.92

1.42

1.43

1421.21

3.??

3.00

401.23

3.3

3.39

3038.89

2.1

2.18

376.51

3.05

2.67

2179.06

6.4

6.58

457.57

2.54

2..62

1642.3

1.74

1.78

1451.46

1.49

1.47

453.04

2.35

2.01

1473.69

2.56

2.66

Pachnolite
NaCaAlF6.H2O
Pallodoarsenide
Pd2As
Paradocrasite
Sb2(Sb,As)2
Phosphophylite
Zn2(Fe2+Mn)(PO4)2
Poyarkovite
Hg3ClO
Pyrrhotite
Fe(1-x)S[x=00.17]
Quenselite
PbMn3+O2
Realgar
AsS
Rosickyite
S
Roxyite
Cu1.78S(Cu9S5)
Schoderite
Al2(PO4)(VO4).8H2O
Sphaerobertrandite
Be3SiO4(OH)2
Spodumene
LiAlSi2O6
Staurolite
(Fe3+Mg)2Al9(SiAl)4O20(O,OH)4
Stringhamite
CaCuSiO4.2H2O
Triploidite

222.06
287.76
463.59
448.4
653.22
85.12
311.14
106.99
32.07
145.18
408.0
152.62
186.09
811.89
231.74
222.31

12.12;10.414;15.68
90.380/16
9.25;8.47;10.44
940/18
7.252;4.172;4.431
123.130/1
10.377;5.086;10.559;
121.10/2
19.009;9.018;16.848
110.820/24
6.865;11.9;22.72
90.080/64
5.61;5.68;9.16
93.30/4
9.29;13.53;6.57
106.8830/16
8.5;13.16;9.29
124.8170/32
53.79;30.9;13.36
90.00/512
16.26;30.6;12.55
91.770/18
5.081;4.639;17.664
106.090/4
9.52;8.32;5.25
110.470/4
7.88;16.62;5.66
900/4
5.03;16.135;5.343
102.960/4
12.366;13.276;9.943

1979.05

2.98

2.98

815.96

10.42

10.54

112.27

6.52

6.86

477.18

3.1

3.12

2699.55

9.56

9.64

929.51

4.57

4.69

291.4

6.842

7.09

790.22

3.56

3.6

853.15

2.07

2.0

22205.8

5.622

5.56

6241.35

1.88

1.95

400.04

2.5

2.53

389.576

3.183

3.177

741.27

3.71

3.64

422.59

3.67

3.64

1550.42

3.7

3.81

(MnFe2+)2(PO4)(OH)
Uralborite
CaB2O2(OH)4
Wagnerite
(Mg,Fe2+)2(PO4)F
Wolfeite
(Fe3+Mn2+)2(PO4)(OH)
Xanthoconite
Ag3AsS3
Ziesite
Cu2V5+2O7

161.73
162.71
223.22
494.72
340.97

108.230/16
6.881;12.305;9.791
97.460/8
9.644;12.679;11.957
108.30/16
12.2;13.17;9.79
108.00/16
16.98;6.21;11.99
110.1670/8
7.689;8.029;10.106
110.250/4

821.99

2.6

2.61

1388.11

3.1

3.11

1496.01

3.79

3.96

1186.78

5.55

5.54

585.33

3.86

3.87

Examples of Minerals of Triclinic Crystal System:

Name/formula

M.Wt.

u.c.d./Z

exp

cal

Abelsonite
NiC31H32N4
Agrellite
NaCa2Si4O10F
Albite
NaAlSi3O8
Babintonite
Ca2(Fe2+Mn)Fe3+Si5O14(OH)
Baileychlore
Zn2.5Fe2+3Al2Si3O10(OH)8
Bikitaite
Li2[Al2Si4O12]12H2O

519.31

8.44;11.12;7.28
90.830;113.750;79.560/1
7.759;18.946;6.986
89.880;116.650;94.320/4
8.144;12.787;7.16
94.270;116.580;89.670/4
7.36;11.82;6.58;
91.5160;93.850;104.0670/2
5.346;9.257;14.402
900;97.120;900/2
8.606;4.9573;7.597
89.890;114.420;89.960/1

614.98

1.45

1.40

915.25

2.88

2.86

664.4

2.62

2.63

539.76

3.4

3.53

707.2

3.18

3.33

295.11

2.28

2.3

394.48
263.02
573.047
5
709.44
408.21

Bytownite
(CaNa)(SiAl)4O8
Cejkaite
Na4(UO2)(CO3)3
Kaolinite
Al2Si2)5(OH)4
Gilmarite
Cu3(AsO4)(OH)3
Inesite
Ca2Mn7Si10O28(OH)2
Kyanite
Al12OSiO4
Microcline
KAlSiO8
Murmanite
Na2Ti2(Si2O7)O2.2H2O
Oligoclase
NaAlSi3O8
Rhodonite
MnSiO3
Tridymite
SiO2
Turquoise
CuAl6(PO4)4(OH)8.4H2O

8.17;12.85;13.16;
93.150;116.0160;90.8330/7
9.28;9.295;12.864
90.290;91.120;119.550/4
5.14;8.93;7.37
91.80;104.50;90.020/2
5.445;5.873;5.104
115.00;93.050;92.00/1
8.889;9.247;11.975;
88.150;132.070;96640/1
7.112;7.844;5.574;
90.120;101.10;105.90/4
8.577;12.967;7.223
90.650;115.930;87.780/4
8.7;8.782;11.668;
94.310;98.620;105.620/2
8.15;12.78;8.5;
94.0160;116.330;88.6670/5
6.68;7.66;12.22;
111.10;86.0160;93.2030/10
9.932;17.216;81.864
900;900;900/330
7.48;9.95;7.68;
111.650;115.3830;69.4330/1

275.01
546.35
258.16
380.58
1317.65
162.05
278.33
750.89
265.42
129.13
60,08
813.44

1239.15

2.71

2.58

965.1

3.67

3.76

327.35

2.6

2.62

147.6

4.21

4.21

725.40

3.06

3.02

293.46

3.61

3.67

721.85

2.56

2.56

841.25

2.85
5

2.96

791.3

2.78
2.65

581.04

3.69
3.6

13997.8
7

2.35
2.3
3.01

449.39

2.7

Examples of Mineral Compounds in Cubic Crystal System:

Name/formula

M.Wt

u.c.d./Z

exp

cal

Amalgum
Ag2Hg3
Atokite
(Pd,Pt)3Sn
Auricupride
Cu3Au
Aurostibite
AuSb2
Berzelianite
Cu2Se
Chengdeite
Ir3Fe
Damiaoite
PtIn2
Danbaite
CuZn2
Dienerite
Ni3As
Domeykite
Cu3As
Dzharkenite
FeSe2
Eugenite
Ag11Hg2
Ferroskutterudite
(Fe,Co)As3
Fischesserite
Ag3AuSe2

817.51

9.9/10

970.3

504.47

3.991/1

63.57

13.9
2

13.99
13.18

14.9
387.6

3.753/11

615.08

11.51

440.47

6.66/4

295.41

11.5
0

206.05

5.739/4

189.02

9.98

7.24

632.51

3.791/1

54.53

6.7

19.26

424.72

6.364/4

257.75

19.3

10.94

194.33

7.762/12

467.65

10.9
5

8.28

250.99

9.45/16

843.91

265.56

9.611/16

887.78

213.77

5.783/4

193.4

9.90

7.90
7.36
7.95
7.90
7.34
7.65

1587.7
5

10.02/4

1006.0
1

10.48
7.34

8.17/8
276.94

6.75
545.34

9.967/8
678.49

990.13

10.7
5

9.10

Gaotaiite
Ir3Te8
Geversite
Pt(Sb,Bi)2
Goldamalgam
(Au,Ag)Hg
Henryite
Cu4Ag3Te4
Isoferroplatinum
(Pt,Pd)3(Fe,Cu)
Kerilite
(Ag,Au)2(Te,Se,S)
Krutaite
CuSe2
Krutovite
NiAs2
Maldonite
Au2Bi
Mayingite
IrBiTe
Moschellandsbergite
Ag2Hg3
Rustenburgite
(Pt,Pd)3Sn
Tongxinite
Cu2Zn
Trogtalite
Co,Se2
Trustedtite
Ni3Se4
Yixunite

6.413/1
1597.4
6

6.44/4

482.20

10.01/25

375.28

12.2/8

1088.1
9

3.858/1

6.75

10.06

9.05

11.99

9.97

15.53

10.9
7

7.96

263.74
267.09
1003.0
1815.8
5

11.27/1

57.42

6.056/4

1431.4
4

16.67
15.4
7

0.42

7.86

6.62

16.5

7.12

0.42

15.89

6.62

12.78

7.12

13.33

15.4
6

16.65

576.52
363.74
5.794/4
221.47

222.1
7.958/8

208.53

194.51
6.502/4

602.91

503.98
10.06/10

528.8

274.88
3.991/1

817.51
7.735/12

1018.1
1

5.87/4

63.57

9.94/8

462.79

3.988/1

202.26

637.46

8.29
12.7
2

7.12

192.48
216.85

13.5
9

6.65
18.33

Pt3In
Zhanghengite
(Cu,Zn,Fe,Al,Cr)
Zvyagintsevite
Pd3Pb

491.91

16.7
2.952/1

982.11

3.92

700.06

8.29
4.02/1

63.43

13.74

60.74

7.12
25.72

537.50

6.65
64.96
18.2
6
3.92
13.3
2

Examples of Mineral Compounds in Hexagonal Crystal System:

Name/formula

M.Wt

u.c.d./Z

exp

cal

Algodonite
Cu6As
Bohdanowiczite
AgBiSe2
Hedleyite
Bi7Te3
Hexaferrum
(Fe,Os,Ru,Ir)

456.2

2.6;4.228/0.3

24.75

8.55

9.18

474.77

4.2049;19.65/3

300.89

7.87

7.86

1845.66

4.47;119.0/6

2059.17

8.91

8.93

86.51

2.591;4.168/2

24.23

11.9

11.86

Hexamolybdenum
(Mo,Ru,Fe,Ir,Os)
Hexatestibiopanickelite
(Ni,Pd)(Te,Sb)
IMA.2008
(Ni,Fe,Ir)
Jaipurite
CoS
Kochkarite
PbBi4Te7
Langisite
(Co,Ni)As
Luanheite
Ag3Hg
Osmium
(Os,Ir)
Plumbopalladinite
Pd3Pb2
Rutheniridosmine
(Ir,Os,Ru)
Ruthenium
(Ru,Ir,Os)
Sorosite
Cu(Sn,Sb)
Vavrinite
Ni2SbTe2
Volynskite
AgBiTe2
Weishauite
(Au,Ag)3Hg2
Weissite

104.04

2.7506;4.4316/2

29.04

11.9

11.9

196.76

3.983;5.339/2

73.35

8.94

8.91

71.19

2.694;4.273/2

26.86

8.8

8.8

91.0

3.367;5.16/2

50.66

5.45

5.97

1936.32

4.416;72.09/3

1217.49

7.89

7.92

133.79

3.538;5.127/2

55.58

8.17

7.99

524.19

6.61;10.98/6

415.47

12.6

12.57

190.23

2.7352;4.319/2

27.983

22.48

22.573

733.66

4.47;5.719/1

98.96

12.4

12.31

182.5

2.71;4.3/2

27.35

22.2

22.16

101.072

2.704;4.2817/2

27.11

12.368

12.382

183.02

4.217;5.12/2

78.85

7.75

7.71

491.04

3.909;15.682/2

207.52

7.79

7.86

572.05

4.468;20.755/3

358.82

8.01

7.94

925.26

2.9265;4.8178/0.25

35.73

10.8

10.75

246.962

8.3124;21.546/24

1289.289

7.381

7.633

Cu2Te
Zlatogorite
CuNiSb2

365.74

4.0489;5.1358/1

72.91

8.21

8.33

Examples of Minerals of Compounds in Tetragonal Crystal System:

Name/formula

M.Wt

u.c.d./Z

exp

cal

Belliodoite
Cu2Se
Cameronite
AgCu7Te10
Cuprostibite
Cu2(Sb,Tl)
Eskebornite
CuFeSe2
Ferronickelplatinum
Pt2FeNi
Leadomalgam
HgPb2
Nielsenite
PdCu3
Novodneprite
AuPb3
Selenojalpaite
Ag3CuSe2
Tulameenite

206.05

11.52;11.74/32

1558.0
2

7.03

7.03

1828.6
9

12.695;42.186/16

7.15

7.15

8.42

8.52

3.99;6.09/2

6798.8
2

248.85
3

5.518;11.048/4

96.95

5.35

5.474

277.31

3.871;3.635/1

336.39

15.3
9

15.38

504.70

3.545;4.525/1

54.47

614.99

3.7125;25.62/4

56.87

295.63

11.954;5.89/8

353.11

818.57

8.939;11.844/8

841.67

544.63

3.902;3.585/1

946.4

17.96
18.0
5.56
5.56
12.92
12.9
7.64
7.64
15.5

Pt2FeCu
Urvantsevite
Pd(Bi,Pb)2

14.9
509.55

3.3628;12.902/2

54.58

11.92
9.66

523.49

145.90

Examples of Minerals of Dimetallic Compounds in Orthorhombic Crystal System:

Name/formula

M.Wt

u.c.d./Z

exp

cal

Anduoite
(Ru,Os)As2
Antimonselite
Sb2Se3
Athabascaite
Cu5Se4
Cabriite
Pd2SnCu
Cherepanovite
RhAs
Cupalite
(Cu,Zn)Al
Dyscrasite
Ag2Sb
Empressite
AgTe
Eucairite
CuAgSe
Ferroselite

504.47

5.41;6.206;3.01/2

101.0
6

8.98

8.98

480.38

11.213;11.515;3.991/4

5.88

6.19

6.63

6.63

10.7

10.73

9.72

9.62

5.19

5.19

9.69

9.76

7.55

7.59

633.57

8.227;11.982;6.441/4

395.10

7.88;7.88;3.94/4

177.83

5.7;3.59;6./4

515.3
1
634.9
3
244.6
5

90.71

6.95;4.16;10.04/10

445.35

2.996;5.235;4.83/1

235.27

8.882;20.1;4.614/16

250.37

4.105;4.07;6.31/2

290.2
8

7.69

7.89

213.77

4.8001;5.776;3.585/2

75.75

7.21

7.14

122.7
8

FeSe2
Frohbergite
FeTe2
Hastite
CoSe2
Kullerudite
NiSe2
Lollingite
FeAs2
Mattagamite
CoTe2
Naumannite
Ag2Se
Nisbite
Ni,Sb2
Oenite
CoSbAs
Omeiite
(Os,Ru)As2
Paolovite
Pd2Sn
Pararammelsbergite
NiAs2
Paraschachnerite
Ag3Hg2
Rammelsbergite
NiAs2
Rickardite
Cu7Te5
Ruthenarsenite
(Ru,Ni)As

311.05

5.28;6.26;3.85/2

216.85

3.6;4.84;5.72/2

216.61

4.89;5.96;3.67/2

823.7
3

8.05
5

105.4
2

7.22

8.12
7.23
6.73

6.72
205.69

5.25;5.92;2.85/2

99.4

7.71
7.4

314.13

5.31;6.31;3.89/2

127.2
5

294.70

4.336;7.067;7.753/4

302.19

5.16;6.3;3.84/2

255.6

3.304;6.092;10.258/4

106.9
6

317.76

5.409;6.617;3.02/2

88.58

331.55

8.11;5.662;4.324/4

130.3
4

8.0
8.0
8.24

99.67

7.25
8.04
8.0
8.22
7.92
9.76
11.2

208.53

5.77;5.838;11.419/8

724.78

2.961;5.13;4.83/0.8

208.53

4.78;5.78;3.53/2

1082.8
2

4.0032;19.893;12.222/4
5.628;3.239;6.184/4

165.40

237.5
7
124.8
3
206.4
7

11.09
11.3
2

7.2

7.2

13.12

13.1

7.10

7.10

7.39

7.54

9.74

Seinajokite
(Fe,Ni)(Sb,As)2
Vulcanite
CuTe
Westerpeldite
(Fe,Ni,Co)As

3.19;5.81;6.49/2

108.1
3

276.64
4.09;6.95;3.15/2
191.15

198.5
5

3.457;5.971;5.332/4

10.0

7.64

7.64

7.09

7.1

7.96

131.93
384.6
5

7.96

73.37
97.53
973.1
5
112.7
3
120.2
9
89.54
110.0
6
Examples of Mineral Compounds in Trigonal/Rhombohedral Crystal System:
Name/formula

M.Wt

u.c.d./Z

exp

cal

Belendorffite
Cu7Hg6
Cameronite
AgCu7Te10
Makinenite
NiSe

1648.36

13.36;16.161/12

2498.11

13.2

13.15

1828.69

12.695;42.1860/16

6798.82

7.15

7.15

137.65

10,01;3.28/9

284.62

7.23

7.23

Examples of Mineral Compounds in Monoclinic Crystal System:

Name/formula

M.Wt

u.c.d./Z

exp

cal

Acanthite
Ag2S
Alamosite
PbSiO3
Bismite
Bi2O3
Borax
Na2B4O5(OH)4.8H2O
Calaverite
AuTe2
Claudetite
As2O3
Clinosafflorite
(Co,Fe,Ni)As2
Coesite

247.8

4.229;6.931;7.862;99.610/4

227.21

7.3

7.24

283.28

11.209;7.041;12.22;113.150/12

886.8

6.49

6.37

465.96

5.83;8.14;7.48;67.0660/4

326.91

9.0

9.47

381.37

11.858;10.674;12.674;106.5830/4

1537.46

1.71

1.65

452.17

8.76;4.41;10.15;125.20/4

320.41

9.04

9.37

197.84

5.339;12.984;4.5405;94.260/4

313.89

4.0

4.19

207.83

5.04;5.862;3.193;90.2130/2

94.33

7.46

7.32

60.08

7.17;12.38;7.17;1200/16

551.18

2.93

2.90

SiO2
Doloresite
H8V4+6O16
Dufrenoysite
Pb2As2S5
Eldfellite
NaFe3+(SO4)2
Euclase
BeAlSiO4
Farringtonite
Mg3(PO4)2
Froodite
Pd,Bi2
Hessite
Ag2Te
Lorandite
TlAsS2
Palladoarsenide
Pd2As
Verbeekite
PdSe2
Wilkmanite
Ni3Se4

569.70

19.64;2.99;4.83;103.90/1

275.33

3.3

3.44

724.57

8.41;25.85;7.88;90.50/8

1713.02

5.56

5.62

270.96

8.022;5.135;7.123;92.150/2

293.21

3.06

3.062

145.8

4.763;14.29;4.618;100.30/4

309.25

3.04

3.12

262.86

7.6;8.23;5.08;94.060/2

316.95

2.74

2.75

524.38

12.75;4.29;5.67;102.8670/4

302.35

12.55

11.52

343.34

8.13;4.48;8.09;112.90/5

271.43

7.55

10.5

343.44

12.29;11.34;6.14;109.60/8

828.09

5.53

5.51

287.76

9.25;8.47;10.44;940/18

815.96

10.42

10.54

264.34

6.657;4.129;4.44;92.830/2

121.89

7.2

7.2

491.91

6.22;3.63;10.52;90.530/2

237.52

6.88

6.88

Examples of Minerals of simple salts in Triclinic Crystal System:

Name/formula

M.Wt.

u.c.d./Z

exp

cal

Caoxite
Ca(C2O4).3H2O
Cattiite
Mg3(PO4)2.22H2O
Chalcanthite
CuSO4.5H2O
Copiapite
Fe2+Fe3+4(SO4)6(OH)2.20H2O
Coquandite
Sb6O8(SO4).H2O
Cornubite
Cu5(AsO4)2.(OH)4
Doyleite
Al(OH)3
Ezcurrite
Na4B10O17.7(H2O)
Fairbankite
PbTe4+O3
Frolovite
CaB2(OH)8
Hohmannite
F3+2(SO4)2(OH)2.7H2O
Limoriite
Y2(SiO4)(CO3)
IMA-2008-046
MgZr(PO4)2.4H2O
IMA2008-048
Zn6(PO4)4.7H2O
Jogowerite
BaAl2(PO4)2(OH)2
Jokokuite

182.144
659.66
249.686
1249.94
972.635
681.61
78.0
598.16
382.80
197.76
463.94
329.90
377.53
898.33
415.25
241.08

6.076;7.174;8.467
76.650;70.850;70.9170/2
6.932;6.925;16.154;
82.210;89.700;119.510/1
6.11;10.673;5.95;
97.580;107.170;77.550/2
7.227;18.76;7.379
91.460;102.180;98.950/1
11.434;29.77;11.314
91.0730;119.2450;92.820/12
6.121;6.251;6.790
92.930;111.30;107.470/1
5.002;5.175;4.98
97.60;118.60;104.740/2
8.598;9.57;6.576
102.750;107.50;71.50/1
7.81;7.11;6.96
117.20;93.780;93.40/4
7.774;5.68;8.136
113.150;101.670;107.870/2
9.148;10.922;7.183
90.290;90.790;107.360/2
6.573;6.651;6.454
116.440;92.340;95.630/2
5.3049;9.3372;9.6282
97.3480;91.5340;90.5120/2
8.299;9.616;12.175
71.680;82.020;80.180/2
6.049;6.964;4.971
116.510;86.060;112.590/1
6.37;10.77;6.13

320.58

1.85

1.89

668.6

1.65

1.64

361.6

2.286

2.279

965.7

2.105

2.15

3355.64

5.78

5.77

227.109

4.64

4.823

108.52

2.48

2.478

477.31

2.053

2.049

342.39

7.45

7.43

307.89

2.14

2.13

675.201

2.255

2.50

251.21

4.47

4.36

472.81

2.76

2.65

900.04

3.22

3.31

172.60

4.01

3.99

381.88

2.03

2.10

MnSO4.5H2O
Kermesite
Sb2S2O
Koritnigite
ZnHAsO4
Lishizhenite
ZnFe3+2(SO4)4.14H2O
Litidionite
KNaCuSi4O10
Lopezite
K2Cr2O7
Ludjibaite
Cu5(PO4)2(OH)4
Ludlockite
Fe2+PbAs5+2O6
Manaksite
KNaMn2+Si4O10
Mcbirneyite
Cu3(VO4)2
Meridianiite
MgSO4.11H2O
Metarossite
CaV25+O6.2H2O
Microcline
KAlSi3O8
Monetite
CaHPO4
Paradamite
Zn2(AsO4)(OH)
Pectolite
NaCa2(Si3O8)(OH)

323.63
223.33
813.55
397.97
294.18
575.7
309.25
389.36
420.52
318.537
273.99
278.33
136.06
286.71
332.40

98.7670;109.9670;77.8330/2
10.84;4.07;10.27
90.00;106.530;90.00/4
7.948;15.829;6.668
90.860;96.560;90.050/8
6.477;15.298;6.309
90.20;101.110;93.970/1
9.8;8.01;6.97
114.120;99.520;105.590/2
7.5;13.4;7.38
98.00;90.850;96.2170/4
4.446;5.871;8.68
103.90;90.30;93.20/1
10.11;11.95;9.86
113.90;99.70;82.740/9
6.993;8.219;10.007
105.110;100.760;114.790/2
5.3418;6.51;5.1798
88.610;68.110;69.220/1
6.7459;6.8173;17.2799
88.1370;89.4810;62.7190/2
6.215;7.065;7.769
92.920;96.650;105.780/2
8.577;12.967;7.223
90.650;115.9330;87.7830/4
6.9;7.0;6.65
96.350;91.2670;76.10/4
5.83;6.711;5.648
104.730;92.260;76.810/2
7.99;7.04;7.02
90.050;95.00;102.4670/2

443.09

4.55

4.85

833.31

3.54

3.56

611.94

2.206

2.21

474.37

2.75

2.79

730.07

2.69

2.68

219.55

4.36

4.354

1064.91

4.37

4.34

495.24

2.73

2.61

156.22

4.354

4.47

705.89

1.499

1.50

325.64

2.45

2.79

721.85

2.56

2.56

309.80

2.929

2.92

207.92

4.55

4.58

384.09

2.86

2.87

Sassolite
H3BO3
Sidrotil
Fe2+SO4.5H2O
Stranskite
Zn2Cu2+(AsO4)2
Tarbuttite
Zn2(PO4)(OH)
Weissbergite
TlSbS
Weidite
CaHAsO4
Wollastonite-1A
CaSiO3

61.83
241.99
472.16
242.76
390.27
180.01
116.16

7.039;7.053;6.578
92.5830;101.1670;119.8330/9
6.26;10.63;6.06
97250;109.670;75.00/2
5.073;6.669;5.267
109.850;112.140;86.880/1
5.657;6.432;5.521
102.450;87.60;102.5670/2
11.9;6.4;6.1
109.90;81.80;105.40/4
7.11;6.94;7.15
94.320;101.60;87.370/4
7.94;7.32;7.07;
90.0330;95.3670;103.4330/6

277.65

3.4

3.33

363.85

2.15

2.21

155.02

5.23

5.06

191.29

4.14

4.21

416.85

5.79

6.22

344.25

3.48

3.47

397.92

2.84

2.91

Examples of Minerals in Primitive Cubic Crystal System:

Name/formula

M.Wt.

u.c.d./Z

exp

cal

Cuprite
Cu2O
Lazurite
NaCa(Al3Si3O12)S
Sodalite
Na8Al6Si6O24Cl2

143.09

4.2696/2

77.83

6.1

6.11

498.31

9.105/2

754.81

2.4

2.19

969.21

8.85/1

693.15

2.29

2.32

Examples of Minerals in body centered Cubic (bcc) Crystal System:

Name/formula

M.Wt.

u.c.d./Z

exp

cal

Goldamalgum
(AuAg)Hg
Kobeite
(Y,U)(Ti,Nb)2(O,OH)6
Zhanghengite
CuZnFeAlCr

375.28

10.01/25

1003.0

15.47

15.53

319.1

5.021/1

126.58

4.6

4.19

60.74

2.952/1

25.72

8.324

3.92

Examples of Minerals of Dimetallic (1:1) Compounds in primitive Cubic Crystal System:

Name/formula
Fesilicite
FeSi
Kamacite
-Fe,Ni
Skaergraardite
Cu,Pd
Wairauite
Co,Fe

At.r.

4.;1.63 <15%

M.wt.

u.c.d./Z

exp

cal

83.93

4.48/4

89.92

5.95

6.2

114.781

2.856/1

23.30

8.18

8.181

173.19

3.0014/1

27.04

10.61

10.63

114.78

2.856/1

23.30

8.18

8.18

Examples of Minerals of Dimetallic (1:1) Compounds in Face centered Cubic (fcc) Crystal System:

Name/formula

At.r.

M.Wt.

u.c.d./Z

exp

cal

Altaite
PbTe
Clausthalite
PbSe
Coloradoite
HgTe
Stilleite
ZnSe
Tiemannite
HgSe
Taenite
-FeNi

2.02;2.06=1%

334.80

6.452/4

268.59

8.14

8.28

2.02;1.9<6%

286.16

6.147/4

232.27

8.19

8.18

1.7;2.06<18

328.19

6.448/4

268.09

8.07

8.13

1.39;1.9<27%

144.3724

5.6676/4

182.28

5.42

5.26

1.7;1.9<11%

279.555

6.084/4

225.311

8.33

8.245

2.0;1.63<19%

56.42

3.596/4

636.72

8.01

8.061

Examples of Minerals of Dimetallic (1:1) Compounds in Tetragonal Crystal System:

Name/formula

at.r.

M.Wt.

u.c.d./Z

exp

cal

Potarite
PdHg
tetra-uricuprite(de)
AuCu
tetra-ferroplatinum
PtFe
Tetrataenite
FeNi

1.37;1.57

307.01

3.02;3.706/1

33.80

14.88

15.08

1.46;1.28<13%

260.51

3.96;3.67/2

57.55

15.03

15.03

1.39;1.26<10%

250.93

3.84;3.72/2

54.85

14.3

15.19

1.26;1.24<2%

57.27

2.533,3.582/2

22.98

8.275

8.28

Examples of Minerals of Dimetallic (1:1) Compounds in Orthorhombic Crystal System:

Name/formul
a

at. r.

M.Wt.

u.c.d./Z

exp

cal

Cherepanovite
RhAs
Empressite
AgTe
Vulcanite
CuTe

1.34;1.39 <4%

177.83

5.7;3.5;9.6/4

122.78

9.72

9.62

1.44;1.6 <11%

235.27

8.882;20.1;4.614/16

823.73

7.55

7.59

1.28;1.60 =20%

191.15

4.09;6.95;3.15/2

89.54

7.1

7.09

Examples of Minerals of Dimetallic (1:1) Compounds in Hexagonal Crystal System:

Name/formul
a

At.r.

M.Wt.

u.c.d./Z

exp

cal

Achavalite
FeSe
Breithauptite
NiSb
Cadmoselite
CdSe
Freboldite
CoSe
Hongshiite
PtCu
Imgreite
NiTe
Klockmannite
CuSe
Nickeline
NiAs
Niggliite
PtSn
Schachnerite
AgHg
Sederholmite
NiSe
Sobolevskite
PdBi
Yuanjiangite
AuSn
Zinc

1.26;1.4 =10%

134.81

3.636;5.946/2

68.08

6.53

6.58

1.24;1.59 =22%

180.44

3.93;5.13/2

68.62

8.28

8.73

1.54;1.4<10%

191.37

4.271;6.969/2

110.09

5.663

5.77

1.25;1.4< 11%

137.89

3.61;5.28/2

59.59

6.79

7.68

1.28;1.39 <8%

258.63

10.703;13.197/48

1309.23

15.63

15.74

1.24;1.60<23%

186.29

3.937;5.354/2

71.87

8.54

8.61

142.51

3.938;17.25/6

231.67

5.99

6.13

1.24;1.39<11%

133.61

3.609;5.019/2

56.61

7.79

7.84

1.39;1.62<15%

313.79

4.111;5.446/2

79.71

13.44

13.07

1.44;1.57<9%

299.19

2.976;4.842/1

37.19

13.4

13.36

1.24;1.40<12%

137.65

3.65;5.34/2

61.61

7.42

7.42

1.37;1.70<20%

315.40

4.23;5.69/2

88.17

11.88

11.88

1.46;1.62<10%

315.68

4.316;5.51/2

88.89

11.8

11.79

65.39

2.6591;4.9353/2

30.22

7.05

7.19

Zn

Examples of Minerals of Dimetallic (1:1) Compounds in Rhombohedral/Trigonal Crystal System:

Name/formula
Hongshiite
PtCu
Makinenite
NiSe
Stistaite
SnSb
Tsumoite
BiTe

At.r.

1.24;1.4<12%

1.7;1.6< 6%

M.Wt.

u.c.d./Z

exp

cal

258.63

10.703;13.197/48

1309.23

15.63

15.75

137.65

10.01;3.28/9

284.62

7.23

7.23

240.46

8.648;10.675/12

691.40

6.91

6.93

336.583

4.422,24.05/6

407.271

8.16

8.23

Examples of Minerals of Dimetallic (1:1) Compounds in Monoclinic Crystal System:

Name/formula

M.Wt.

u.c.d./Z

exp

cal

Examples of Minerals of Dimetallic (1:1) Compounds in Triclinic Crystal System:

Name/formula

M.Wt.

u.c.d./Z

exp

cal

Examples of Minerals of Trimetallic (1:1:1) Compounds in Primitive Cubic Crystal System:

Name/formul
a
Eucairite
CuAgSe
IMA2008-055
(Ni,Fe,Ir)
Jolliffeite
NiAsSe
Kalungaite
PdAsSe
Maslovite
PtBiSe
Mayingite

rad.ratio

1.49;1.14;1.03
1.307 : 1 : 0.904
1.69;1.14;1.03
1.482 : 1 : 0.904
1.77;1.43;1.03
1.238 : 1 : 0.720
1.80;1.43;1.23

M.Wt.

u.c.d./Z

exp

cal

250.37

4.105;4.07;6.31/2

105.29

7.7

7.91

71.19

2.6941;4.2731/2

26.86

7.99

8.80

212.63

5.831/4

198.26

7.1

7.12

258.08

6.089/4

225.78

7.637

7.59

531.66

6.689/4

299.28

11.63

11.80

528.8

6.502/4

274.88

12.72

12.78

IrBiTe
Milotaite
PdSbSe
Oendite
CoSbAs
Padmaite
PdBiSe

1.259 : 1 : 0.860
1.69;1.33;1.03
1.271 : 1 : 0.774
1.69;1.43;1.03
1.182 : 1 : 0.720

304.11

6.3181/4

252.21

8.09

8.01

255.6

3.304;6.092;10.258/4

206.87

7.92

8.22

394.36

6.448/4

268.09

9.86

9.77

The unit cell volumes

The volumes of unit cells (Vdirect lattice) of the seven crystal systems can calculated by formulae as given
below:
System

V=

Cubic

a3

Tetragonal

a2.c

Orthorhombic

a.b.c

Rhombohedral/Trigonal

a3.(1-3.cos2 +2cos3)1/2

Hexagonal

3a2.sin600).c = 3/2.(a2c) = 0.866.a2.c

Monoclinic

abc(1- cos2)1/2

Triclinic

abc.(1-cos2 cos2 cos2 + 2cos .cos .cos )1/2

or 2a3.[sin(/2).sin(3/2)]1/2.sin(/2)

or

abc.sin

abc.(sin2+sin2+sin2-2+2cos .cos .cos )1/2

Interplanar distances in crystal systems
crystal system

1/d2hkl =

Cubic

(h2 + k2 + l2)/a2

Tetragonal

(h2 + k2)/a2 + (l2/c2)

Orthorhombic

(h2/a2) + (k2/b2) + (l2/c2)

or

Hexagonal

[4/3(h2 + hk + k2)/a2] + (l2/c2)

Rhombohedral

(h2 + k2 + l2)sin2 + 2(hk + kl + hl)(cos2 + cos )/a2(1 3 cos2

+ 2cos3 )

Monoclinic
[h2/(a2 sin2 )] + (k2/b2) + [l2/(c2 sin2 )] [(2hl cos /ac sin2 )]
Triclinic
1/V2(h2 b2c2sin2+ k2c2a2sin2 +l2a2b2sin2) + 2hkabc2(cos cos cos) +2kla2bc(cos cos - cos) + 2hlab2c(cos cos - cos)
Relationships between direct and reciprocal lattice parameters
For triclinic crystal systems
Reciprocal lattice

Direct lattice

a* = [b.c.sin] /V

a = [b*.c*.sin*]/V*

b* = [a.c.sin] /V

b = [c*.a*.sin*]/V*

c* = [a.b.sin] /V

and

a*=1/[a sin * sin ] =1/[a sin sin *]

c = [a*.b*.sin*]/V*

and

a=1/[a* sin sin *] =1/[a* sin * sin ]

b*=1/[b sin *sin ] =1/[b sin sin *]

b=1/[b*sin sin *] =1/[b* sin * sin ]

c*=1/[c sin *sin ]=1/[c sin sin *]

c=1/[c* sin sin *]=1/[c* sin * sin ]

a* :b*:c*=(sin )/a : (sin )/b: (sin )/c

a :b:c=(sin *)/a*: (sin *)/b*: (sin *)/c*

V* = a*b*c* sin * sin * sin

V = abc sin * sin sin

V* = a*b*c* sin * sin sin *

V = abc sin sin * sin

V* = a*b*c* sin sin * sin *

V = abc sin sin sin *

V* = 1/V

V = 1/V*

d* =1/d

d = 1/d*

cos * = [(cos.cos) cos]/sin.sin

cos = [(cos*.cos*) cos*]/sin*.sin*

cos * = [(cos.cos) cos]/sin.sin

cos = [(cos*.cos*) cos*]/sin*.sin*

cos * = [(cos.cos ) cos]/sin.sin

cos = [(cos*.cos *) cos*]/sin*.sin*

[sin */sin]=[sin*/sin ]=[sin*/sin]

[sin /sin *]=[sin /sin *]=[sin /sin *]

Relationships between direct and reciprocal lattice parameters

R.C.

Monocl

Ortho

Hexa

Rhombo

Tet

Cubic

a* =

/a sin

/a

(2/a)/3)

/a[sin /(1-3cos2 + 2
cos3)1/2]

/a

/a

b* =

/b

/b

(2/a)/3)

/a[sin /(1-3cos2 +2
cos3)1/2 ]

/a

/a

c* =

/c sin

/c

/c

/a[sin /(1-3cos2 +2
cos3)1/2 ]

/c

/a

* =

900

900

900

cos-1[-cos/(1+cos)]

900

900

* =

1800-

900

900

cos-1[-cos/(1+cos)]

900

900

* =

900

900

600

cos-1[-cos/(1+cos)]

900

900

For a rhombohedral system, = = and * = * = * therefore the cosin formulae can be written as:
cos * = [(cos.cos)-cos]/sin.sin or cos * = [(cos2 - cos)]/sin2 ; which is
= [cos(cos - 1)]/1 cos2 or = cos(cos - 1)/(1 - cos) (1 + cos)
After simplification the equation can be reduced to:
cos* = cos/(1 + cos)
Calculation of sin2 by Braggs equation for crystal systems
Crystal system

sin2 =

Cubic

[2(h2 + k2 + l2)]/4a2

Tetragonal

2/ 4a2[(h2 + k2) + (2/4c2) l2]

Orthorhombic

2/ 4a2(h2) + 2/4b2(k2) + 2/4c2(l2)

Rhombohedral

2/ 4a2(p2+q2+r2)sin2+2(pq+qr +rp)(cos2 cos ) / (1+2 cos3- cos2)

Hexagonal

2/ 3a2(h2 + hk + k2) + 2/ 4c2 (l2)

Monoclinic

2/ 4a2sin2(h2 + k2 + l2) / 4a2(h2 + k2 + l2)

Triclinic

2/ 4[ha*2 + k2 b*2+ l2 c*2+2klb*c*cos*+2lhc*a*cos* +2hka*b*cos*]

Values of N = h2 +k2 + l2 in latices of cubic system

100

110

111

111

200

200

210

211

Forbidden N

110

200

211
7

220

220

300

221

10

310

11

311

311

12

222

222

13

320

14

321

220

310

222

321

15

15

16

400

17

410

400

400

17

322

18

411

18

330

19

331

331

20

420

420

21

421

22

332

411

420

332

23

23

24

422

25

500

25

430

422

422

26

510

510

26

431

431

27

511

511

27

333

333

28

28

29

520

29

432

30

521

521

31

31

32

440

33

522

440

440

33

441

34

530

530

34

433

433

35

531

531

36

600

600

600

36

442

442

442

37

610

38

611

611

38

532

532

39
40

620

620

620

41

621

41

540

41

443

42

541

43

533

533

622

622

44
45
45
46

541

622

630
540
631

631

47

47
48

444

444

444

49

700

49

632

50

710

710

Radii of elements : Ionic radii() of elements in crystalline state

Ion

Rad

Ion

Rad

Ion

Rad

Ion

Rad

Li+

0.9

Be2+

0.59

B3+

0.4
1

H-

1.26

Na+

1.16

Mg2+

0.86

Al3+

OH-

1.23

K+

1.52

Ca2+

1.14

Ga3+

F-

1.19

Rb+

1.66

Sr2+

1.32

In3+

Cl-

1.67

0.6
8
0.7
6

Cs+

1.81

Ba2+

1.49

Tl3+

Cu+

74/91b

Fe2+

0.92

Fe3+

Ag+

129

Zn2+

0.74/88b

Sc3+

Au+

151

Cd2+

109

Y3+

Hg2+

116

Lu3+

0.9
4
1.0
3
0.7
9
0.8
9

Br-

1.82

I-

2.06

O2-

1.26

S2-

1.70

Se2-

1.84

Te2-

2.11

1.0
4
1.0
0

Rules for systematically present reflections

Reflections

Presences

Symmetry

hkl

h+k+l = 2n
h+k = 2n

body-centered
C-centered

symbol
I
C

h+l = 2n
k+l = 2n

B-centered
A-centered

B
A

h+k=2n,k+l=2n,h+l=2n or
hkl all are odd or even

Face-centered

Face-centered

h+k+l=3n

Rhombohedral

no systematic presences

Hexagonal

Primitive

(100) glide plane to a with b/2

translation

(100) glide plane to a with c/2

translation

l=2n
k+l=2n

(100) glide plane to a with (b/2)+

(c/2) translation

-h+k+l=3n

0kl

k=2n

h0l

hk0

k+l=4n

(100) glide plane to a with (b/4)+

(c/4) translation

h=2n

(010) glide plane to b with a/2

translation

l=2n

(010) glide plane to b with c/2

translation

h+l=2n

(010) glide plane to b with (a/2)+

(c/2) translation

h+l=4n

(010) glide plane to b with (a/2)+c/4

translation

-h=2n

(001) glide plane to c with a/2

translation

n
d

k=2n
h+k=2n
h+k=4n
hhl

l = 2n

b
(001) glide plane to c with b/2
translation

(001) glide plane to c with (a/2) +

(b/2) translation
(001) glide plane to c with (a/4) +

d
c

h = 2n

(b/4) translation

h + l = 2n

(110) glide plane to c with c/2

translation

2h + l = 4n

d
(110) glide plane to a with (a/4) +
(b/4) translation
(110) glide plane to c with (a/4) +
(b/4) + (c/4) translation
(110) glide plane to c with (a/2) +
(b/4) + (c/4) translation

h00

h=2n

Screw axis to a with a/2 translation

21, 42, 63

h=3n

Screw axis to a with a/3 translation

31, 32, 62,

64

h=4n

Screw axis to a with a/4 translation

41, 43

h=6n

Screw axis to a with a/6 translation

61, 65

0k0

k=2n

Screw axis to b with a/2 translation

21, 42, 63

k=3n

Screw axis to b with a/3 translation

k=4n

Screw axis to b with a/4 translation

k=6n

Screw axis to b with a/6 translation

31, 32, 62,

64
41, 43
61, 65

00l

l=2n

l=3n
l=4n
l=6n

Screw axis to c with a/2

translationScrew

21, 42,
6331,

axis to c with a/3 translation

32, 62, 64

Screw axis to c with a/4 translation

41, 43

Screw axis to c with a/6 translation

61, 65

If the unit cell edgelengths are known, one can determine:

1. Unit cell volume (V)
2. Atomic radius (r)

3. Number of atoms/molecules per unit cell (Z)

4. Density ()
5. Avogadros number (A)
6. Molecular mass (M)
7. Size of the hole/void
8. Prediction of formation of a compound
The equation used is:
where

= ZM/VA or = 1.6604 ZM/V

Z = Number of atoms/molecule per unit volume
M = atomic mass/molecular mass (g)
V =Volume of unit cell (3) x 10-24 to get it in cm3.
A = Avogadros number (6.02252x1023

Packing Efficiency:

Simple cubic system: The packing of atoms in a two dimensional lattice is considered. In a
simple cubic system, the atoms occupy the corners of the unit cell and each
corner is shared by four unit cells (in two dimensional lattice). Therefore the
number of atoms per unit cell = 4x1/4 = 1 e.g. one atom per unit cell and the
edgelength, a = 2r (where r is the radius of the atom) and the volume of the
unit cell is
V=a3 =(2r)3 = 8r3
r3 = a3/8
or
r = a3/8 = a/2.
but the Volume of an atom of radius r = 4/3 r3.
Since there is only one atom/u.c. the volume occupied by an atom = 4/3 r3
and V(unoccupied) = a3 - 4/3 r3 or = a3 - 4/3 a3/8
V(unoccupied) = a3 - 4/24 a3 = a3(1-1/6 ) = 0.4764a3 or unoccupied
volume = 0.4764 of total volume or it is 47.64 % of total volume 48%
of total volume is unoccupied or 52% of total volume is occupied.
Therefore the packing efficiency of a simple cubic system is approximately
52%. The same conclusion can be drawn as below:
relationship V(unoccupied) = a3 - 4/3 r3
[since r = a/2] therefore
3
3
V(unoccupied) = a - 4/3 a /8
or
V(unoccupied) = a3 - 1/6 a3 = a3(1-1/6)
V(unoccupied) = a3(0.4764) = 0.4764a3 or 0.48a3 or 48% of a3
V(occupied) = 52% of the total volume of unit cell.
or
packing efficiency e.g. V(occupied) =
[volume of an atom x No. of atoms/u.c.]/volume of unit cell
= [4/3 r3 x 1]/8r3
= 0.524 or = 52.4% 52 % and density
= [at. mass /6.02 x 1023]/(2r)3 in g cm-3
Body centered cubic system: Face diagonal = (a2 + a2) = (2a2) = (2) a or a(2)
But body diagonal = (face diagonal2 + edge length2) or
= (2)1/2a)2 + a2) = (2a2 + a2) = (3a2) = ( 3) a
But this is also = 4r