Match!

Phase Analysis Report

Sample: 369
Sample Data
File name 369.txt
File path C:/Users/nzsh/Desktop/xrd/FIRST GROUP/369
Data collected Feb 28, 2022 20:00:28
Data range 9.750º - 89.750º
Original data range 10.000º - 90.000º
Number of points 801
Orig. number of points 401
Step size 0.100
Original step size 0.200
Rietveld refinement converged No
Alpha2 subtracted No
Background subtr. No
Data smoothed No
2theta correction -0.25º
Radiation X-rays
Wavelength 1.541874 Å

Matched Phases
Index Amount (%) Name Formula sum
A 96.6 Hydroxylapatite Ca5 H O13 P3
B 2.4 SiP2O7 phase I O7 P2 Si
C 1.0 Si H H Si
n.a. Unidentified peak area
Amounts calculated by RIR (Reference Intensity Ratio) method after manual adjustment of intensity scaling factor(s)

Elemental composition of sample (identified crystalline phases only)

Element Amount (weight %)

O 41.33%
Ca 38.55%
P 18.60%
Si 1.30%
H 0.23%
LE (sum) 41.55%

Matching entry details

A: Hydroxylapatite (96.6 %)*

Formula sum Ca5 H O13 P3
Entry number 96-901-1095
Figure-of-Merit (FoM) 0.650669*
Total number of peaks 532
Peaks in range 216
Peaks matched 57
Intensity scale factor 0.41*
Space group P 63/m
Crystal system hexagonal
Unit cell a= 9.4240 Å c= 6.8790 Å
I/Ic 1.05
Calc. density 3.153 g/cm³
Reference Sudarsanan K., Young R. A., "Significant precision in crystal structural details: Holly
SpringshydroxyapatiteLocality: Holly Springs, Cherokee County, Georgia, USASample: Neutron", Acta
Crystallographica, Section B 25, 1534-1543 (1969)

B: SiP2O7 phase I (2.4 %)*

Formula sum O7 P2 Si
Entry number 96-154-4365
Figure-of-Merit (FoM) 0.296664*
Total number of peaks 282
Peaks in range 116
Peaks matched 17
Intensity scale factor 0.03*
Space group P 63
Crystal system hexagonal
Unit cell a= 4.7158 Å c= 11.9170 Å
I/Ic 2.76
Calc. density 2.923 g/cm³
Reference Poojary D.M., Borade R.B., Campbell III F.L., Clearfield A., "Crystal structure of silicon pyrophosphate (form I)
from powderdiffraction data", Journal of Solid State Chemistry 112, 106-112 (1994)

C: Si H (1.0 %)*
Formula sum H Si
Entry number 96-153-6251
Figure-of-Merit (FoM) 0.545385*
Total number of peaks 102
Peaks in range 44
Peaks matched 12
Intensity scale factor nan*
Space group P -3
Crystal system trigonal (hexagonal axes)
Unit cell a= 3.8300 Å c= 5.4000 Å
I/Ic 4.06
Calc. density 1.408 g/cm³
Reference Dahn J.R., Way B.M., Tse J.S., Fuller E., "Structures of siloxene and layered polysilane (Si6 H6)", Physical
Review, Serie 3. B - Condensed Matter (18,1978-) 48, 17872-17877 (1993)
(*)2theta values have been shifted internally for the calculation of the amounts, the intensity scaling factors as well as the figure-of-merit (FoM), due to
the active search-match option 'Automatic zero point adaption'.

Candidates
Name Formula Entry No. FoM
Hydrogen H2 96-901-3080 0.6757
Hydrogen H2 96-901-3081 0.6691
Lanthanum calcium ferrite Ca0.12 Fe La0.88 O3 96-210-8697 0.6672
O3 Te Tl2 96-430-6939 0.6536
Hydroxylapatite Ca4.557 Ce0.423 F0.335 H2 Na0.02 O12.664 P2.595 Si0.40596-900-1344 0.6525
Ca9.6 H1.6 O26 P6 Tm0.4 96-431-7045 0.6421
Hydroxylapatite Ca5 H O13 P3 96-901-1094 0.6411
Hydroxylapatite Ca5 H O13 P3 96-901-1092 0.6410
Hydroxylapatite Ca5 H O13 P3 96-901-1093 0.6410
Hydroxylapatite Ca5 H O13 P3 96-901-1095 0.6410
Hydroxylapatite Ca5 H1.44 O13.012 P2.928 96-900-3549 0.6407
Carbonate-hydroxylapatite Ca5 H1.44 O13.012 P2.928 96-900-3553 0.6407
Hydroxylapatite Ca5 H2 O13 P3 96-900-2215 0.6404
Hydroxylapatite Ca5 H2 O13 P3 96-900-2217 0.6391
Ca6 Eu2 Na2 (P O4)6 F2 Ca6 Eu2 F2 Na2 O24 P6 96-153-5145 0.6390
Hydroxylapatite Ca5 H O13 P3 96-901-3628 0.6388
Hydroxylapatite Ca5 H2 O13 P3 96-900-2216 0.6361
Hydroxylapatite Ca5 H O13 P3 96-900-1234 0.6360
Pentacalcium tris(phosphate) hydroxide (Hydroxylapatite)Ca5 H O13 P3 96-101-1243 0.6353
Hydroxylapatite Ca5 O13 P3 96-901-4314 0.6353
Hydroxylapatite Ca5 H O13 P3 96-900-2214 0.6344
Hydroxylapatite-dental Ca4.73 H2 Mg0.05 Na0.1 O11.99 P2.79 96-900-2219 0.6277
Hydroxylapatite-dental Ca4.76 H2 Mg0.05 Na0.1 O12.27 P2.85 96-900-2226 0.6276
Hydroxylapatite-dental Ca4.73 H1.46 Mg0.02 Na0.1 O12.85 P2.76 96-900-2227 0.6249
Hydroxylapatite-dental Ca4.7 H0.46 Mg0.05 Na0.1 O12.51 P2.61 96-900-2220 0.6239
Hydroxylapatite-dental Ca4.73 H1.76 Mg0.02 Na0.1 O11.81 P2.79 96-900-2221 0.6239
Dithallium(I) Tellurate(IV) O3 Te Tl2 96-430-6941 0.6238
O3 Te Tl2 96-810-1626 0.6238
Hydroxylapatite-dental Ca4.7 H2 Mg0.02 Na0.1 O12.09 P2.76 96-900-2229 0.6236
Hydroxylapatite-dental Ca4.7 H1.24 Mg0.02 Na0.1 O12.2 P2.73 96-900-2223 0.6231
Hydroxylapatite-dental Ca4.76 H1.62 Mg0.02 Na0.1 O12.25 P2.82 96-900-2225 0.6223
Dithallium Tellurate(IV) O3 Te Tl2 96-430-6940 0.6222
Hydroxylapatite-dental Ca4.76 H1.78 Mg0.02 Na0.1 O12.04 P2.85 96-900-2224 0.6222
Cs F4 Mn 96-722-8637 0.6217
Hydroxylapatite-dental Ca4.73 H1.1 Mg0.02 Na0.1 O12.36 P2.85 96-900-2228 0.6209
terbium calcium silicate oxide apatite Ca2 O26 Si6 Tb8 96-724-2266 0.6206
Co Cs2 O12 Si5 96-200-5338 0.6196
Sr (Ru O3) O3 Ru0.5 Sr 96-152-5129 0.6189
Hydroxylapatite-dental Ca4.73 H1.16 Mg0.05 Na0.1 O11.88 P2.76 96-900-2218 0.6175
P2 I5 GaI4 Ga I9 P2 96-220-0049 0.6170
C6 Cl5 I 96-724-3953 0.6151
Hydroxylapatite-dental Ca4.73 H1.58 Mg0.02 Na0.1 O11.73 P2.79 96-900-2222 0.6142
(PI4)(GaI4) Ga I8 P 96-701-0618 0.6089
cesium magnesium leucite Cs2 Mg O12 Si5 96-210-4395 0.6047
Carbonate-hydroxylapatite C0.26 Ca5 O13.686 P2.829 96-900-3551 0.6038
Carbonate-hydroxylapatite C0.26 Ca5 O13.686 P2.829 96-900-3555 0.6038
Mn4 O12 Sr7 96-710-2430 0.6029
Carbonate-hydroxylapatite C0.22 Ca5 O13.514 P2.823 96-900-3552 0.6002
Carbonate-hydroxylapatite C0.22 Ca5 O13.514 P2.823 96-900-3556 0.6002
Hydroxylapatite As0.33 Ca5 H O13 P2.67 96-901-3629 0.5976
SiP2O7 HP phase O7 P2 Si 96-154-4364 0.5866
Si P2 O7 O7 P2 Si 96-210-6257 0.5741
and 11 others...

Search-Match
Settings
Reference database used COD-Inorg 2021.12.14
Automatic zeropoint adaptation Yes
Downgrade entries with low scaling factorsYes
Minimum figure-of-merit (FoM) 0.60
2theta window for peak corr. 0.30 deg.
Minimum rel. int. for peak corr. 0
Parameter/influence 2theta 0.50
Parameter/influence intensities 0.50
Parameter multiple/single phase(s) 0.50

Criteria for entries added by user

Reference:

Entry number: 96-101-1243;96-110-0067;96-900-1234;96-900-1344;96-900-2214;96-900-2215;96-900-2216;96-900-

2217;96-900-2218;96-900-2219;96-900-2220;96-900-2221;96-900-2222;96-900-2223;96-900-2224;96-900-
2225;96-900-2226;96-900-2227;96-900-2228;96-900-2229;96-900-3549;96-900-3551;96-900-3552;96-900-
3553;96-900-3555;96-900-3556;96-901-1092;96-901-1093;96-901-1094;96-901-1095;96-901-3628;96-901-
3629;96-901-3630;96-901-3631;96-901-4314;96-153-0880;96-154-1046;96-154-4364;96-154-4365;96-210-
6257;96-591-0161;96-810-3664;96-153-6251

Peak List
No. 2theta [º] d [Å] I/I0 (peak height) Counts (peak area) FWHM Matched
1 26.15 3.4078 151.33 8.30 0.4000 A,B
2 28.35 3.1482 128.26 24.63 1.4000 A
3 32.15 2.7842 1000.00 164.62 1.2000 A
4 34.25 2.6182 206.50 11.33 0.4000 A
5 40.05 2.2514 284.40 31.21 0.8000 A
6 46.95 1.9353 470.31 51.62 0.8000 A,B
7 49.65 1.8362 509.24 27.94 0.4000 A,B
8 50.75 1.7990 291.98 144.20 3.6000 A,C
9 53.35 1.7173 266.50 14.62 0.4000 A
10 60.15 1.5384 177.90 9.76 0.4000 A,B
11 61.85 1.5001 188.45 10.34 0.4000 A,B
12 64.15 1.4518 335.16 45.98 1.0000 A
13 65.25 1.4299 227.48 18.72 0.6000 A,B
14 72.15 1.3092 148.21 8.13 0.4000 A,B,C
15 74.25 1.2773 129.39 10.65 0.6000 A
16 77.15 1.2364 284.31 23.40 0.6000 A,B
17 78.55 1.2178 206.59 17.00 0.6000 A,B,C
18 87.55 1.1143 318.62 52.45 1.2000 A,B
19 88.65 1.1033 252.14 27.67 0.8000 A,C

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 16727 100.00%
Background radiation 6305 37.69%
Diffraction peaks 10422 62.31%
Peak area belonging to selected phases -2147483648 nan%
Peak area of phase A (Hydroxylapatite) -2147483648 nan%
Peak area of phase B (SiP2O7 phase I) -2147483648 nan%
Peak area of phase C (Si H) -2147483648 nan%
Unidentified peak area -2147483648 nan%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 703 100.00%
Peak intensity belonging to selected phases 44 6.28%
Unidentified peak intensity 658 93.72%

Diffraction Pattern Graphics

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