Match!

 Phase Analysis Report

Sample: lp7
Sample Data
File name lp7.raw
File path E:/naskah seminar/Winda Silfia IST AKPRIND (2)
Data collected 08/08/18 09:48:52
Data range 1.653º ­ 64.633º
Number of points 3149
Step size 0.020
Rietveld refinement converged Yes
Alpha2 subtracted No
Background subtr. No
Data smoothed No
2theta correction ­0.21954º
Specimen displacement correction (Bragg­Brentano geometry)T = (­s/R) = 0.0011089
Radiation X­rays
Wavelength 1.541874 Å

Matched Phases
Index Amount (%) Name Formula sum
A 58.2 C Ca O3
B 39.7 Dolomite C Ca0.5 Mg0.5 O3
C 2.0 Si O2 O2 Si
14.8 Unidentified peak area

A: C Ca O3 (58.2 %)
Formula sum C Ca O3
Entry number 96­450­2444
Figure­of­Merit (FoM) 0.885555
Total number of peaks 86
Peaks in range 25
Peaks matched 23
Intensity scale factor 0.52
Space group R ­3 c
Crystal system trigonal (hexagonal axes)
Unit cell a= 4.9758 Å c= 16.9921 Å
I/Ic 3.44
Calc. density 2.737 g/cm³
Reference Zolotoyabko E., Caspi E. N., Fieramosca J. S., Von Dreele R. B., Marin F., Mor G., Addadi L., Weiner S., Politi
Y., "Differences between Bond Lengths in Biogenic and Geological Calcite", Design' 10(3), 1207 (2010)

B: Dolomite (39.7 %)
Formula sum C Ca0.5 Mg0.5 O3
Entry number 96­900­3516
Figure­of­Merit (FoM) 0.700905
Total number of peaks 102
Peaks in range 38
Peaks matched 6
Intensity scale factor 0.21
Space group R ­3
Crystal system trigonal (hexagonal axes)
Unit cell a= 4.7945 Å c= 16.0087 Å
I/Ic 2.02
Calc. density 2.882 g/cm³
Reference Antao S. M., Mulder W. H., Hassan I., Crichton W. A., Parise J. B., "Cation disorder in dolomite, CaMg(CO3)2,
and its influence on thearagonite+magnesite ­ dolomite reaction boundarySample: P = 3 GPa, T = 1074 K",
American Mineralogist 89, 1142­1147 (2004)

C: Si O2 (2.0 %)
Formula sum O2 Si
Entry number 96­153­2513
Figure­of­Merit (FoM) 0.646166
Total number of peaks 70
Peaks in range 26
Peaks matched 10
Intensity scale factor 0.02
Space group P 32 2 1
Crystal system trigonal (hexagonal axes)
Unit cell a= 4.8915 Å c= 5.3885 Å
I/Ic 4.58
Calc. density 2.680 g/cm³
Reference Kroll P., Milko M., "Theoretical investigation of the solid state reaction of silicon nitrideand silicon dioxide
forming silicon oxynitride (Si2 N2 O) under pressure", Zeitschrift fuer Anorganische und Allgemeine Chemie
629, 1737­1750 (2003)
 Candidates
Name Formula Entry No. FoM
Polycrase­(Y) Dy0.02 Nb0.46 O3 Ti0.54 Y0.48 96­901­1762 0.6816
(Y0.96 Dy0.04) (Ti1.08 Nb0.92) O5.92 (O H)0.08 Dy0.04 H0.08 Nb0.92 O6 Ti1.08 Y0.96 96­152­1245 0.6815
Euxenite­(Y) Nb O6 Ti Y 96­901­1435 0.6757
Tanteuxenite­(Ho) Ho O6 Ta Ti 96­901­5463 0.6672
(U0.46 Y0.42 Th0.06 Mn0.06) (Ta0.16 Ti0.96 Nb0.84) O6 Mn0.06 Nb0.84 O6 Ta0.16 Th0.06 Ti0.96 U0.46 Y0.42 96­153­9610 0.6489
(Y0.50 Dy0.25 Th0.157 U0.056 Ca0.012) (Ti1.605 Nb0.335 Ca0.012 Dy0.25 Fe0.018 H0.28 Nb0.335 O6 Ta0.05
96­153­1209 0.6376
Ta0.05 W0.014 Fe0.018)O5.72 (O H)0.28 Th0.157 Ti1.605 U0.056 W0.014 Y0.5
Th2 Al D2.75 Al D2.75 Th2 96­152­1968 0.6129
C Ca O3 96­450­2444 0.6106
Calcite C Ca0.936 Mg0.064 O3 96­900­1298 0.6098
Magnesium calcite C Ca0.94 Mg0.06 O3 96­721­4218 0.6082
Periclase Mg O 96­901­3240 0.6061
Tin oxide (Romarchite) O Sn 96­110­0022 0.6047

Search­Match
Settings
Reference database used COD­Inorg REV208743 2018.07.02
Automatic zeropoint adaptation Yes
Minimum figure­of­merit (FoM) 0.60
2theta window for peak corr. 0.30 deg.
Minimum rel. int. for peak corr. 1
Parameter/influence 2theta 0.50
Parameter/influence intensities 0.50
Parameter multiple/single phase(s) 0.50

Peak List
No. 2theta [º] d [Å] I/I0 FWHM Matched
1 20.82 4.2661 16.03 0.1200 C
2 23.05 3.8580 33.22 0.1200 A
3 26.63 3.3480 50.58 0.1600 C
4 27.95 3.1920 13.71 0.1200
5 29.43 3.0346 1000.00 0.1600 A
6 30.95 2.8892 255.09 0.1200 B
7 31.46 2.8439 12.69 0.1600 A
8 35.99 2.4954 42.97 0.2000 A
9 39.41 2.2863 66.00 0.1200 A,C
10 41.11 2.1959 13.93 0.2000 B
11 43.17 2.0957 54.13 0.2400 A
12 47.18 1.9266 19.57 0.3600 A
13 47.54 1.9128 81.49 0.2400 A
14 48.51 1.8765 66.20 0.2000 A
15 50.48 1.8080 12.37 0.1200 B,C
16 57.38 1.6060 25.19 0.2000 A,C
17 60.64 1.5272 15.15 0.1600 A

Rietveld Refinement using FullProf
Automatic refinement Yes
Final weighted average Bragg R­
27.1
factor
Final reduced chi2 4.5
FullProf comment Your Chi­square is NOT HIGH but the model could be improved => Your Chi­square is NOT HIGH but the
model could be improved if the statistic is good enough!

Rietveld Parameter List
Parameter Final value Refined
Bck_0_pat1 1.07842 +
Scale_ph1_pat1 0.000250192 +
Bover_ph1_pat1 5.76954 +
U­Cagl_ph1_pat1 0.0104094 +
Cell_A_ph1_pat1 4.99097 +
Cell_C_ph1_pat1 17.054 +
Scale_ph2_pat1 0.000211878 +
Bover_ph2_pat1 13.3455 +
U­Cagl_ph2_pat1 ­0.0434809 +
Cell_A_ph2_pat1 4.81406 +
Cell_C_ph2_pat1 16.0277 +
Scale_ph3_pat1 9.49844E­05 +
Bover_ph3_pat1 ­1.01834 +
U­Cagl_ph3_pat1 0.0063836 +
Cell_A_ph3_pat1 4.92205 +
Cell_C_ph3_pat1 5.41264 +
Zero_pat1 ­0.219536
SyCos_pat1 0.127073
 SySin_pat1 0
Lambda_pat1 1.54187
P0_mabs_pat1 0
Cp_mabs_pat1 0
Tau_mabs_pat1 0.1
Bck_1_pat1 0
Bck_2_pat1 0
Bck_3_pat1 0
Strain1_ph1_pat1 0
Strain2_ph1_pat1 0
Strain3_ph1_pat1 0
G­Size_ph1_pat1 0
L­Size_ph1_pat1 0
Y­cos_ph1_pat1 0
EtaRght0_ph1_pat1 0
X­tan_ph1_pat1 0
V­Cagl_ph1_pat1 0
W­Cagl_ph1_pat1 0.0256
EtaPV_ph1_pat1 0.671281
Cell_B_ph1_pat1 4.99041
Cell_D_ph1_pat1 90
Cell_E_ph1_pat1 90
Cell_F_ph1_pat1 120
Or1_ph1_pat1 0
Or2_ph1_pat1 0
Asym1_ph1_pat1 0
Asym2_ph1_pat1 0
Asym3_ph1_pat1 0
Asym4_ph1_pat1 0
X_Ca1_ph1 0
Y_Ca1_ph1 0
Z_Ca1_ph1 0
Biso_Ca1_ph1 0.961
Occ_Ca1_ph1 1
X_C2_ph1 0
Y_C2_ph1 0
Z_C2_ph1 0.25
Biso_C2_ph1 1.14
Occ_C2_ph1 1
X_O3_ph1 0.2579
Y_O3_ph1 0
Z_O3_ph1 0.25
Biso_O3_ph1 1.754
Occ_O3_ph1 1
Strain1_ph2_pat1 0
Strain2_ph2_pat1 0
Strain3_ph2_pat1 0
G­Size_ph2_pat1 0
L­Size_ph2_pat1 0
Y­cos_ph2_pat1 0
EtaRght0_ph2_pat1 0
X­tan_ph2_pat1 0
V­Cagl_ph2_pat1 0
W­Cagl_ph2_pat1 0.0256
EtaPV_ph2_pat1 0.658554
Cell_B_ph2_pat1 4.81438
Cell_D_ph2_pat1 90
Cell_E_ph2_pat1 90
Cell_F_ph2_pat1 120
Or1_ph2_pat1 0
Or2_ph2_pat1 0
Asym1_ph2_pat1 0
Asym2_ph2_pat1 0
Asym3_ph2_pat1 0
Asym4_ph2_pat1 0
X_Ca1_ph2 0
Y_Ca1_ph2 0
Z_Ca1_ph2 0
Biso_Ca1_ph2 4.966
Occ_Ca1_ph2 0.967
X_Mg2_ph2 0
Y_Mg2_ph2 0
Z_Mg2_ph2 0
Biso_Mg2_ph2 4.966
Occ_Mg2_ph2 0.033
X_Mg3_ph2 0
Y_Mg3_ph2 0
Z_Mg3_ph2 0.5
Biso_Mg3_ph2 4.966
Occ_Mg3_ph2 0.967
X_Ca4_ph2 0
 Y_Ca4_ph2 0
Z_Ca4_ph2 0.5
Biso_Ca4_ph2 4.966
Occ_Ca4_ph2 0.033
X_C5_ph2 0
Y_C5_ph2 0
Z_C5_ph2 0.2303
Biso_C5_ph2 1.894
Occ_C5_ph2 1
X_O6_ph2 0.2506
Y_O6_ph2 ­0.0468
Z_O6_ph2 0.2442
Biso_O6_ph2 3.229
Occ_O6_ph2 1
Strain1_ph3_pat1 0
Strain2_ph3_pat1 0
Strain3_ph3_pat1 0
G­Size_ph3_pat1 0
L­Size_ph3_pat1 0
Y­cos_ph3_pat1 0
EtaRght0_ph3_pat1 0
X­tan_ph3_pat1 0
V­Cagl_ph3_pat1 0
W­Cagl_ph3_pat1 0.0256
EtaPV_ph3_pat1 0.351226
Cell_B_ph3_pat1 4.92088
Cell_D_ph3_pat1 90
Cell_E_ph3_pat1 90
Cell_F_ph3_pat1 120
Or1_ph3_pat1 0
Or2_ph3_pat1 0
Asym1_ph3_pat1 0
Asym2_ph3_pat1 0
Asym3_ph3_pat1 0
Asym4_ph3_pat1 0
X_Si1_ph3 0.4677
Y_Si1_ph3 0
Z_Si1_ph3 0.666667
Biso_Si1_ph3 1
Occ_Si1_ph3 1
X_O2_ph3 0.4132
Y_O2_ph3 0.2708
Z_O2_ph3 0.7836
Biso_O2_ph3 1
Occ_O2_ph3 1

Crystallite Size Estimation using Scherrer Formula
Calculation was not run.

Integrated Profile Areas
Based on Rietveld refinement

Profile area Counts Amount

Overall diffraction profile 152466 100.00%
Background radiation 80746 52.96%
Diffraction peaks 71720 47.04%
Peak area belonging to selected phases 49196 32.27%
Peak area of phase A (C Ca O3) 28965 19.00%
Peak area of phase B (Dolomite) 11306 7.42%
Peak area of phase C (Si O2) 8926 5.85%
Unidentified peak area 22524 14.77%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 1052 100.00%
Peak intensity belonging to selected phases 1031 98.00%
Unidentified peak intensity 21 2.00%

Diffraction Pattern Graphics
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