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Phase Analysis Report


Sample: 0-S
Sample Data
File name 0-S.UXD
File path C:/Users/rozno/Desktop/PROJECT XRD DIFFRACTION/Date numerice lab XRD/Date numerice lab XRD
Data collected apr. 9, 2017 20:31:30
Data range 9.010 - 56.012
Number of points 1165
Step size 0.040
Rietveld refinement converged No
Alpha2 subtracted No
Background subtr. No
Data smoothed No
2theta correction 0.01
Radiation X-rays
Wavelength 1.541874

Candidates
Name Formula Entry No. FoM
Ca9.921 O26 P6 Sr0.079 96-721-5685 0.8920
Ca9.569 O26 P6 Sr0.431 96-721-5686 0.8899
Ca9.8 Cd0.2 O26 P6 96-721-2906 0.8817
(Ca9.576 Na0.212 Dy0.212) (P O4)6 (O H)2 Ca9.576 Dy0.212 H2 Na0.212 O26 P6 96-152-1035 0.8690
Ba1.62 Ca1.56 Fe5 Nd1.82 O13 96-410-7910 0.8634
Ba0.41 Ca0.39 Fe1.25 Nd0.45 O3.25 96-410-7911 0.8607
Hydroxylapatite-dental Ca4.7 H0.46 Mg0.05 Na0.1 O12.51 P2.61 96-900-2220 0.8580
Ca5 Cl0.28 H0.72 O12.71 P3 96-210-5283 0.8576
Calcium Tris(phosphate(V)) Hydroxide Ca9.57Co0.43(PO4)6(OH)2 96-230-0275 0.8569
Hydroxylapatite-dental Ca4.7 H2 Mg0.02 Na0.1 O12.09 P2.76 96-900-2229 0.8567
Hydroxylapatite-dental Ca4.73 H1.1 Mg0.02 Na0.1 O12.36 P2.85 96-900-2228 0.8559
Hydroxylapatite-dental Ca4.76 H1.78 Mg0.02 Na0.1 O12.04 P2.85 96-900-2224 0.8554
Hydroxylapatite-dental Ca4.73 H1.16 Mg0.05 Na0.1 O11.88 P2.76 96-900-2218 0.8553
Hydroxylapatite-dental Ca4.76 H2 Mg0.05 Na0.1 O12.27 P2.85 96-900-2226 0.8552
Ca5 (P O4)3 F.94 Cl.1 Ca5 Cl0.1 F0.94 O12 P3 96-153-0109 0.8549
Hydroxylapatite Ca5 H O13 P3 96-900-1234 0.8547
Hydroxylapatite-dental Ca4.73 H1.46 Mg0.02 Na0.1 O12.85 P2.76 96-900-2227 0.8546
Ca5 Cl0.29 H0.71 O12.71 P3 96-210-5282 0.8545
Hydroxylapatite-dental Ca4.7 H1.24 Mg0.02 Na0.1 O12.2 P2.73 96-900-2223 0.8540
Hydroxylapatite-dental Ca4.73 H1.58 Mg0.02 Na0.1 O11.73 P2.79 96-900-2222 0.8536
Fluorapatite Ca5 F O12 P3 96-900-1233 0.8531
Hydroxylapatite-dental Ca4.76 H1.62 Mg0.02 Na0.1 O12.25 P2.82 96-900-2225 0.8525
Alkaline-earth Apatite Ca10 Cu0.2 H1.28 O25.84 P6 96-700-1906 0.8519
Ca5 Cl0.18 H0.82 O12.82 P3 96-210-5285 0.8516
Hydroxylapatite Ca5 H1.44 O13.012 P2.928 96-900-3549 0.8515
Carbonate-hydroxylapatite Ca5 H1.44 O13.012 P2.928 96-900-3553 0.8515
Fluorapatite Ca5 Cl0.33 F0.39 H2 O12.28 P3 96-900-1263 0.8514
Hydroxylapatite-dental Ca4.73 H1.76 Mg0.02 Na0.1 O11.81 P2.79 96-900-2221 0.8514
Hydroxylapatite Ca5 H O13 P3 96-901-1092 0.8507
Hydroxylapatite Ca5 H O13 P3 96-901-1093 0.8507
Apatite-(CaOH) Ca5 H O13 P3 96-901-1096 0.8507
Apatite-(CaOH) Ca5 H O13 P3 96-901-1097 0.8507
Ca5 Cl0.18 H0.82 O12.82 P3 96-210-5284 0.8506
Hydroxylapatite Ca5 H O13 P3 96-901-1095 0.8504
Apatite-(CaOH) Ca5 H O13 P3 96-901-1099 0.8504
K Ag11 (V O4)4 Ag11 K O16 V4 96-150-9623 0.8500
Calcium Tris(phosphate(V)) Hydroxide Ca8.83Co1.17(PO4)6(OH)2 96-230-0277 0.8497
Fluorapatite Ca5 F O12 P3 96-900-1880 0.8497
La0.4 Mn4 O10.2 Sr3.6 96-400-1121 0.8490
Fluorapatite Ca4.825 Ce0.165 F0.74 H2 Na0.01 O12.26 P2.841 Si0.15996-900-1346 0.8489
Hydroxylapatite-dental Ca4.73 H2 Mg0.05 Na0.1 O11.99 P2.79 96-900-2219 0.8488
Hydroxylapatite Ca5 H2 O13 P3 96-900-2216 0.8487
Apatite-(CaOH) Ca5 H2 O13 P3 96-901-0052 0.8487
Ca4.9 (P O4)2.82 O0.72 (O D) Ca4.9 D O13 P2.82 96-152-5758 0.8486
Li4 Si0.8 N2.4 (Li2 O)1.6 Li7.2 N2.4 O1.6 Si0.8 96-153-7481 0.8484
Ca5 Cl0.44 H0.56 O12.56 P3 96-210-5281 0.8484
Calcium Tris(phosphate(V)) Hydroxide Ca9.05Co0.95(PO4)6(OH)2 96-230-0276 0.8484
Ca5 O12 P3 S0.5 96-901-6284 0.8483
La0.4 Mn2 O5 Sr1.6 96-400-1127 0.8481
Hydroxylapatite Ca5 H O13 P3 96-901-1094 0.8478
Apatite-(CaOH) Ca5 H O13 P3 96-901-1098 0.8478
Fluorapatite Ca5 F O12 P3 96-900-1879 0.8470
and 150 others...

Search-Match
Settings
Reference database used COD-Inorg REV189751 2017.01.03
Automatic zeropoint adaptation Yes
Minimum figure-of-merit (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 [] d [] I/I0 FWHM
1 10.76 8.2210 58.93 0.1600
2 22.87 3.8881 73.61 0.1600
3 22.98 3.8700 40.76 0.1600
4 25.44 3.5007 65.82 0.1600
5 25.95 3.4332 637.84 0.1600
6 28.29 3.1551 115.36 0.1600
7 28.47 3.1348 95.24 0.1600
8 28.71 3.1090 110.78 0.1600
9 28.90 3.0891 99.70 0.1600
10 29.12 3.0667 94.19 0.1600
11 29.31 3.0469 102.22 0.1600
12 29.44 3.0338 73.40 0.1600
13 29.92 2.9866 78.89 0.1600
14 30.18 2.9609 75.84 0.1600
15 30.29 2.9508 65.54 0.1600
16 30.49 2.9317 121.95 0.1600
17 30.65 2.9166 139.23 0.1600
18 30.82 2.9017 171.19 0.1600
19 30.94 2.8906 187.07 0.1600
20 31.06 2.8796 240.88 0.1600
21 31.82 2.8121 1000.00 0.1600
22 31.90 2.8053 484.43 0.1600
23 32.17 2.7825 984.49 0.1600
24 32.31 2.7709 704.11 0.1600
25 32.55 2.7508 632.52 0.1600
26 32.71 2.7376 481.27 0.1600
27 32.91 2.7212 464.10 0.1600
28 33.16 2.7019 373.97 0.1600
29 33.28 2.6923 241.40 0.1600
30 33.52 2.6734 275.31 0.1600
31 33.68 2.6610 214.27 0.1600
32 34.04 2.6340 274.11 0.1600
33 34.57 2.5946 128.39 0.1600
34 38.97 2.3111 82.41 0.1600
35 39.39 2.2873 121.46 0.1600
36 39.67 2.2722 135.55 0.1600
37 39.78 2.2662 92.92 0.1600
38 39.90 2.2594 98.02 0.1600
39 40.06 2.2507 86.59 0.1600
40 40.30 2.2378 75.82 0.1600
41 46.12 1.9682 70.04 0.1600
42 46.32 1.9601 99.44 0.1600
43 46.69 1.9453 206.08 0.1600
44 46.97 1.9347 143.09 0.1600
45 47.13 1.9284 99.14 0.1600
46 47.25 1.9237 77.19 0.1600
47 47.37 1.9191 72.39 0.1600
48 47.51 1.9138 75.88 0.1600
49 47.65 1.9084 80.54 0.1600
50 47.90 1.8990 106.70 0.1600
51 48.01 1.8949 67.41 0.1600
52 48.21 1.8875 98.16 0.1600
53 48.60 1.8736 91.82 0.1600
54 48.95 1.8610 96.55 0.1600
55 49.15 1.8538 141.56 0.1600
56 49.51 1.8410 244.58 0.1600
57 49.71 1.8340 195.26 0.1600
58 50.00 1.8243 158.06 0.1600
59 50.24 1.8161 134.90 0.1600
60 50.40 1.8105 124.30 0.1600
61 50.64 1.8026 121.29 0.1600
62 50.80 1.7972 95.54 0.1600
63 51.09 1.7879 85.43 0.1600
64 51.33 1.7799 79.12 0.1600
65 51.64 1.7700 67.56 0.1600
66 53.02 1.7271 94.44 0.1600
67 53.33 1.7178 169.04 0.1600

Rietveld Refinement using FullProf


Calculation was not run or did not converge.

Crystallite Size Estimation using Scherrer Formula


Calculation was not run.

Integrated Profile Areas


Based on calculated profile

Profile area Counts Amount


Overall diffraction profile 16563 100.00%
Background radiation 13879 83.79%
Diffraction peaks 2685 16.21%
Peak area belonging to selected phases 0 0.00%
Unidentified peak area 2685 16.21%
Peak Residuals
Peak data Counts Amount
Overall peak intensity 69 100.00%
Peak intensity belonging to selected phases -47 -69.35%
Unidentified peak intensity 117 169.35%

Diffraction Pattern Graphics

Match! C opyright 2003-2017 C RYSTAL IMPAC T, Bonn, Germany