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Phase Analysis Report

Sample: gipsum 1 101214
Sample Data
File name
File path
Data collected
Data range
Number of points
Step size
Rietveld refinement converged
Alpha2 subtracted
Background subtr.
Data smoothed
2theta correction
Radiation
Wavelength

gipsum 1 101214.dat
E:/Downloads/dana
Apr 29, 2015 13:38:10
4.890 - 99.844
4888
0.019
No
Yes
No
No
-0.11
X-rays
1.540598

Matched Phases
Index
A
B

Amount (%)
18.5

Name
Cobalt neptunium(IV) fluoride trihydrate
Bassanite
Unidentified peak area

A: Cobalt neptunium(IV) fluoride

trihydrate
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
Calc. density
Reference

Formula sum
Co F6 H6 Np O3
Ca3 H4 O13.8 S3

Co F6 H6 Np O3
96-100-1330
0.723377
302
302
15
0.66
C121
monoclinic
a= 12.1190 b= 6.9080 c= 7.9280 = 92.840
4.588 g/cm
Abazli H, Cousson A, Jove J, Pages M, Gasperin M, "Les composes Co Np F~6~ (H~2~ O)~3~ et Co U F~6~ (H~2~ O)~3~. Etude
structurale, mesur des susceptibilites magnetiques et resonance Moessbauer (^237^Np)", Journal of the Less-Common Metals 96, 2333 (1984)

B: Bassanite
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/Icor
Calc. density
Reference

Ca3 H4 O13.8 S3
96-901-2211
0.891202
176
176
66
0.64
I121
monoclinic
a= 11.9845 b= 6.9292 c= 12.7505 = 90.000
1.38
2.766 g/cm
Bezou C., Nonat A., Mutin J. C., Christensen A. N., Lehmann M. S., "Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and
CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH2, X-ray diffraction", Journal of Solid State
Chemistry 117, 165-176 (1995)

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

COD-Inorg REV129424 2015.01.07

Yes
0.60
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

2theta []
14.34
14.75
14.93
20.33
25.45
25.69
29.32
29.75
31.82
32.98
38.38
39.70
41.33
42.26
42.60

d []
6.1708
6.0016
5.9282
4.3657
3.4970
3.4651
3.0432
3.0010
2.8101
2.7141
2.3432
2.2687
2.1828
2.1368
2.1208

I/I0
24.66
1459.12
0.00
25.91
113.43
673.50
85.46
1496.04
354.25
52.15
37.46
61.50
33.45
169.21
50.15

FWHM Matched
0.1554
B
0.0847
A,B
0.0322
0.1244
B
0.1242
A
0.0972
A,B
0.1150
B
0.0865
A,B
0.0974
B
0.1050
B
0.1408
B
0.1255
B
0.1729
B
0.1262
B
0.1544
B

16
17
18
19
20
21
22
23
24
25
26
27
28

45.30
47.60
49.30
52.79
54.11
55.12
62.96
72.04
72.51
75.10
78.98
83.62
91.17

2.0002
1.9087
1.8471
1.7329
1.6937
1.6649
1.4750
1.3099
1.3026
1.2639
1.2113
1.1555
1.0784

35.57
71.96
347.65
75.69
123.11
126.43
39.37
43.25
50.22
54.38
32.08
14.15
12.56

0.1496
0.1509
0.1544
0.1455
0.1286
0.1385
0.1964
0.1764
0.1975
0.1982
0.2071
0.0777
0.0777

A,B
B
B
A,B
B
B
B
B
B
A
A
A

Rietveld Refinement using FullProf

Calculation was not run or did not converge.

Integrated Profile Areas

Based on calculated profile
Profile area
Overall diffraction profile
Background radiation
Diffraction peaks
Peak area belonging to selected phases
Peak area of phase A (Cobalt neptunium(IV) fluoride trihydrate)
Peak area of phase B (Bassanite)
Unidentified peak area

Counts
440892
165089
275803
235871
84697
151174
81638

Amount
100.00%
37.44%
62.56%
53.50%
19.21%
34.29%
18.52%

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

Counts
4296
3937
359

Amount
100.00%
91.64%
8.36%

Diffraction Pattern Graphics

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