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Match!

Phase Analysis Report


Sample: XData 1 YSd
Sample Data
File name
File path
Data collected
Temperature
Data range
Number of points
Step size
Rietveld refinement converged
Alpha2 subtracted
Background subtr.
Data smoothed
2theta correction
Radiation
Wavelength

XData 1 YSd.RD
E:/Latihan Match
Nov 2, 2015 21:35:32
250.0
13.510 - 119.990
5325
0.020
No
Yes
No
No
0.01
X-rays
1.540598

Matched Phases
Index
A
B
C
D

Amount (%)
5.6
37.6
33.7
23.1
46.2

Name
Formula sum
Thallium Thallium(III) niobium oxide (1.6/0.4/2/6.4)Nb2 O6.43 Tl2
Cerium zirconate
Ce4 O15.02 Zr4
Yttrium oxide
O3 Y2
Dilithium Oxide
Li2 O
Unidentified peak area

A: Thallium Thallium(III) niobium


oxide (1.6/0.4/2/6.4) (5.6 %)
Formula sum
Entry number
Figure-of-Merit (FoM)
Total number of peaks
Peaks in range
Peaks matched
Intensity scale factor
Space group
Crystal system
Unit cell
I/Ic
Calc. density
Reference
B: Cerium zirconate (37.6 %)
Formula sum
Entry number
Figure-of-Merit (FoM)
Total number of peaks
Peaks in range
Peaks matched
Intensity scale factor
Space group
Crystal system
Unit cell
I/Ic
Calc. density
Reference

Nb2 O6.43 Tl2


96-100-0384
0.707064
58
44
19
0.14
F d -3 m
cubic
a= 10.6399
19.63
7.692 g/cm
Fourquet J L, Duroy H, Lacorre P, "Tl2 Nb2 O6+x (0114, 575-584 (1995)

Ce4 O15.02 Zr4


96-400-1074
0.896080
63
48
26
0.72
F -4 3 m
cubic
a= 10.6101
14.68
6.480 g/cm
Achary S. Nagabhusan, Sali Sanjay K., Kulkarni Narendra K., Krishna P. Siva Ram, Shinde Anil B., Tyagi Avesh K.,
"Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases in Ce2O3/CeO2&", Chemistry of Materials 21(24), 5848 (2009)

C: Yttrium oxide (33.7 %)


Formula sum
Entry number
Figure-of-Merit (FoM)
Total number of peaks
Peaks in range
Peaks matched
Intensity scale factor
Space group
Crystal system
Unit cell
I/Ic
Calc. density
Reference

O3 Y2
96-100-9014
0.966346
49
49
44
0.44
I a -3
cubic
a= 10.6056
10.17
5.028 g/cm
Baldinozzi G, Berar J-F, Calvarin G, "Rietveld refinement of two-phase Zr-doped Y2 O3", Materials Science Forum 278, 680-685 (1998)

D: Dilithium Oxide (23.1 %)


Formula sum
Entry number
Figure-of-Merit (FoM)
Total number of peaks
Peaks in range
Peaks matched
Intensity scale factor
Space group
Crystal system
Unit cell
I/Ic
Calc. density

Li2 O
96-151-4088
0.646473
11
9
5
0.05
F m -3 m
cubic
a= 4.6230
1.56
2.008 g/cm

Reference

Taylor D., "Thermal expansion data: II. Binary oxides with the fluorite and rutile structure, M O2, and the antifluorite structure M2 O", 83, 3237 (1984)

Candidates
Name

Formula
Entry No.
Ca O12 Pd3 Ti4
96-433-3754
La Zn
96-900-8828
Ho2 O3
96-210-1513
Yttrium oxide
O3 Y2
96-100-9014
Dysprosium oxide
Dy2 O3
96-101-0337
Dysprosium oxide
Dy2 O3
96-101-0591
Dy2 O3
96-901-4194
Freibergite
Ag4.2 As0.12 Cu5.82 Fe1.56 S13 Sb3.88 Zn0.42
96-900-9469
Cu6 (Ag4.32 Fe1.68) Sb4 S13
Ag4.32 Cu6 Fe1.68 S13 Sb4
96-150-9896
Yttrium oxide
O3 Y2
96-100-9015
Periclase
Mg O
96-901-3245
Yttrium oxide
O3 Y2
96-100-9016
Yttrium oxide
O3 Y2
96-101-0588
IMA2010-039
O3 Y2
96-901-5895
Yttriaite-(Y)
O3 Y2
96-901-5994
Yttriaite-(Y)
O3 Y2
96-901-6491
Fe In2 S4
96-591-0262
Disodium calcium silicate
Ca Na2 O4 Si
96-101-0112
Ag La
96-900-8799
Cadmium titanate
Cd O3 Ti
96-101-0903
Actinium
Ac
96-900-8459
N2 U
96-900-9049
Rubidium chloride - $-alpha
Cl Rb
96-101-1314
tricalcium oxynitride silicate
Ca2.894 N1.76 O4.24 Si2
96-223-2240
Periclase
Mg O
96-901-3244
Yttrium oxide
O3 Y2
96-100-9018
Tungsten
W
96-900-6501
Tungsten
W
96-900-6520
Cerium zirconate
Ce4 O15.02 Zr4
96-400-1074
Colusite
As1.92 Cu13 S16 Sn1.08 V
96-900-1620
Cr In2 S4
96-591-0290
Khamrabaevite
C Ti
96-901-2565
Au Er
Au Er
96-151-0125
La N
96-900-8659
Colusite
As2.1 Cu12.67 Ge0.6 S16 Sb0.24 Sn0.06 V0.9
96-901-2690
Colusite
As0.03 Cu0.53 Fe0.31 Mo0.09 S0.71 Sb0.01 Sn0.05 Te0.02 Zn0.0196-900-0009
Silver copper terbium (0.5/0.5/1)
Ag0.5 Cu0.5 Tb
96-150-9130
Cl Rb
96-900-8792
Periclase
Mg O
96-900-6813
Thallium Thallium(III) niobium oxide (1/1/2/7) Nb2 O7 Tl2
96-100-0388
Tungsten
W
96-900-6500
Tungsten
W
96-900-6521
Holmium oxide
Ho2 O3
96-101-0336
Talnakhite
Cu10.06 Fe7.06 S16
96-900-0264
Au2 In Th
Au2 In Th
96-151-0432
Germanite
Cu13 Fe2 Ge2 S16
96-900-0941
Fe Ga6 Ge6 Sm4
96-431-8855
Calcium iron aluminium oxide (2/1.3/0.7/5)
Al0.72 Ca2 Fe1.28 O5
96-120-0008
Holmium oxide
Ho2 O3
96-101-0592
Iron oxide (Wuestite)
Fe O
96-101-1170
Ho2 O3
96-901-4237
Gd H2
96-900-9016
and 150 others...

Search-Match
Settings
Reference database used
Automatic zeropoint adaptation
Minimum figure-of-merit (FoM)
2theta window for peak corr.
Minimum rel. int. for peak corr.
Parameter/influence 2theta
Parameter/influence intensities
Parameter multiple/single phase(s)

COD-Inorg REV140301 2015.07.06


Yes
0.60
0.29 deg.
1
0.50
0.50
0.50

Peak List
No.
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16

2theta []
20.25
20.49
28.63
28.83
29.14
29.33
29.51
33.45
33.57
33.77
33.81
33.96
35.89
37.91
39.83
41.68

d []
4.3818
4.3313
3.1154
3.0943
3.0621
3.0427
3.0245
2.6767
2.6674
2.6518
2.6490
2.6376
2.5001
2.3712
2.2612
2.1651

I/I0
6.04
83.92
6.27
25.39
1000.00
35.96
12.24
5.69
18.47
287.97
413.79
13.23
61.32
15.31
83.44
14.11

FWHM
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1551
0.1200
0.1200
0.1200
0.1200
0.1200

Matched
C

A,B,C

A,D
B,C

C
B,C
C
A,B,C

FoM
0.8559
0.8553
0.8482
0.8470
0.8451
0.8399
0.8399
0.8302
0.8275
0.8077
0.8068
0.8062
0.8039
0.8039
0.8039
0.8039
0.7847
0.7826
0.7812
0.7756
0.7699
0.7672
0.7634
0.7586
0.7528
0.7509
0.7504
0.7504
0.7446
0.7422
0.7405
0.7401
0.7361
0.7326
0.7322
0.7316
0.7307
0.7305
0.7293
0.7292
0.7276
0.7276
0.7274
0.7272
0.7262
0.7256
0.7251
0.7245
0.7238
0.7238
0.7238
0.7237

17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97

43.25
43.47
43.69
46.89
48.05
48.23
48.52
48.77
49.00
50.11
51.67
53.19
54.69
56.16
56.37
57.27
57.60
57.79
57.95
58.21
58.83
59.02
59.24
60.17
60.43
61.81
63.16
64.51
65.85
69.77
71.05
72.32
73.58
74.84
76.09
77.34
78.57
78.95
80.83
81.03
81.31
82.26
83.47
84.68
87.11
89.53
89.69
90.45
90.74
90.93
91.06
91.25
91.95
93.16
94.37
95.58
96.80
98.02
99.24
101.70
102.94
103.11
104.19
105.44
106.69
109.05
109.24
110.52
113.13
114.45
115.79
116.91
117.13
117.35
117.66
117.96
118.17
118.50
118.77
119.07
119.87

2.0902
2.0800
2.0701
1.9362
1.8920
1.8854
1.8749
1.8657
1.8575
1.8189
1.7677
1.7205
1.6770
1.6365
1.6309
1.6074
1.5989
1.5941
1.5901
1.5837
1.5684
1.5637
1.5586
1.5367
1.5308
1.4998
1.4709
1.4433
1.4172
1.3469
1.3257
1.3055
1.2862
1.2676
1.2499
1.2329
1.2166
1.2117
1.1881
1.1858
1.1824
1.1711
1.1572
1.1436
1.1179
1.0939
1.0923
1.0851
1.0824
1.0806
1.0794
1.0777
1.0713
1.0605
1.0501
1.0400
1.0301
1.0205
1.0112
0.9933
0.9847
0.9835
0.9763
0.9681
0.9602
0.9459
0.9448
0.9374
0.9231
0.9161
0.9094
0.9039
0.9028
0.9017
0.9003
0.8988
0.8979
0.8963
0.8951
0.8937
0.8900

8.45
130.77
7.47
44.66
6.54
22.94
719.48
27.76
7.59
37.10
7.58
93.12
21.14
76.36
5.33
15.36
559.11
15.76
17.40
6.78
8.21
119.27
5.59
6.09
97.58
43.51
25.96
70.49
31.55
44.96
95.24
81.59
39.85
46.10
29.31
75.36
177.32
7.29
8.40
119.35
7.31
24.12
27.36
57.85
63.26
63.59
7.67
7.07
134.60
8.06
7.59
5.23
63.21
37.88
20.54
87.76
22.62
118.82
77.21
62.56
67.31
5.83
51.65
62.72
48.73
6.01
59.99
34.82
33.73
51.04
23.03
6.89
44.61
10.84
6.24
6.31
6.95
96.54
13.11
7.43
7.46

0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200
0.1200

C
C
A
B,C

C
B,C
C
A,C
C,D
A
B,C

C
A
B,C
C
B,C
C
B,C
C
A,B,C
C
B,C
C
A,B,C
C
B,C
A
B,C
A,C
C,D
C
A,C
C
A
B,C

A,C
B,C,D
C
B,C
A,C
B,C
C
A
B

B
A
D
B
B
B
A
B
A
B

Rietveld Refinement using FullProf


Calculation was not run or did not converge.

Integrated Profile Areas


Based on calculated profile
Profile area

Counts

Amount

Overall diffraction profile


Background radiation
Diffraction peaks
Peak area belonging to selected phases
Peak area of phase A (Thallium Thallium(III) niob ium oxide (1.6/0.4/2/6.4))
Peak area of phase B (Cerium zirconate)
Peak area of phase C (Yttrium oxide)
Peak area of phase D (Dilithium Oxide)
Unidentified peak area

39944
4048
35896
18174
1447
10096
6358
273
18465

100.00%
10.13%
89.87%
45.50%
3.62%
25.28%
15.92%
0.68%
46.23%

Peak Residuals
Peak data
Overall peak intensity
Peak intensity belonging to selected phases
Unidentified peak intensity

Counts
667
364
303

Amount
100.00%
54.61%
45.39%

Diffraction Pattern Graphics

Match! C opyright 2003-2015 C RYSTAL IMPAC T, Bonn, Germany