Match!

Phase Analysis Report

Sample: 368a
Sample Data
File name 368a.txt
File path C:/Users/nzsh/Desktop/xrd/FIRST GROUP/368
Data collected Feb 28, 2022 20:00:28
Data range 10.090º - 90.090º
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 0.09º
Radiation X-rays
Wavelength 1.541874 Å

Matched Phases
Index Amount (%) Name Formula sum
A 74.8 Hydroxylapatite Ca5 H O13 P3
B 24.9 Ca3 (P O4)2 Ca3 O8 P2
C 0.3 Si O2 O2 Si
15.0 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 41.41%
Ca 39.49%
P 18.81%
H 0.15%
Si 0.14%
LE (sum) 41.56%

Matching entry details

A: Hydroxylapatite (74.8 %)*

Formula sum Ca5 H O13 P3
Entry number 96-900-2214
Figure-of-Merit (FoM) 0.620025*
Total number of peaks 530
Peaks in range 216
Peaks matched 55
Intensity scale factor 1.67*
Space group P 63/m
Crystal system hexagonal
Unit cell a= 9.4081 Å c= 6.8887 Å
I/Ic 1.04
Calc. density 3.159 g/cm³
Reference Wilson R M, Elliot J C, Dowker S E P, "Rietveld refinement of the crystallographic structure of human
dentalenamel apatitesSample: H6L, synthetic", American Mineralogist 84, 1406-1414 (1999)

B: Ca3 (P O4)2 (24.9 %)*

Formula sum Ca3 O8 P2
Entry number 96-151-7239
Figure-of-Merit (FoM) 0.602812*
Total number of peaks 250
Peaks in range 250
Peaks matched 75
Intensity scale factor 0.65*
Space group R3c
Crystal system trigonal (hexagonal axes)
Unit cell a= 10.4352 Å c= 37.4029 Å
I/Ic 1.22
Calc. density 3.058 g/cm³
Reference Kamiyama T., Hoshikawa A., Yashima M., Sakai A., "Crystal structure analysis of beta-tricalcium phosphate
Ca3(PO4)2 byneutron powder diffraction", Journal of Solid State Chemistry 175, 272-277 (2003)

C: Si O2 (0.3 %)*
Formula sum O2 Si
Entry number 96-412-4074
Figure-of-Merit (FoM) 0.593470*
Total number of peaks 316
Peaks in range 164
Peaks matched 42
Intensity scale factor 0.01*
Space group R -3 m
Crystal system trigonal (hexagonal axes)
Unit cell a= 14.1410 Å c= 4.9541 Å
I/Ic 1.98
Calc. density 2.093 g/cm³
Reference Foster M.D., Friedrichs O.D., Bell R.G., Klinowski J., Paz F.A.A., "Chemical evaluation of hypothetical uninodal
zeolites", Journal of the American Chemical Society 126, 9769-9775 (2004)
(*)
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
Lanthanum calcium copper gallium oxide Ca Cu Ga La O5 96-200-2696 0.6517
Calcium ferrate manganate Ca3 Mn3 O8.02 96-100-0195 0.6423
Lanthanum Chromium Nickel trioxide Cr0.3 La Ni0.7 O3 96-210-4126 0.6423
Ca2 Co2 O5 96-400-2084 0.6421
Neon Ne 96-901-1712 0.6415
Au B2 96-151-0567 0.6388
Al K O2 96-210-5204 0.6348
Al K O2 96-210-5202 0.6343
Cristobalite II O2 Si 96-901-6226 0.6342
Si O2 O2 Si 96-412-4038 0.6318
Si O2 O2 Si 96-153-9864 0.6315
Al K O2 96-210-5203 0.6315
Cristobalite II O2 Si 96-901-6401 0.6312
Nd2 Sr3 Cu3 O6 (B O3)2 B2 Cu3 Nd2 O12 Sr3 96-151-0659 0.6295
Si O2 O2 Si 96-400-2438 0.6282
Ca2 Co2 O5 96-400-2085 0.6277
Al K O2 96-210-5201 0.6273
Lanthanum Chromium Nickel trioxide Cr0.7 La Ni0.3 O3 96-210-4124 0.6266
C Co O3 96-591-0028 0.6253
O2 Si 96-230-0111 0.6252
Neon Ne 96-901-1710 0.6248
Hydroxylapatite-dental Ca4.73 H1.76 Mg0.02 Na0.1 O11.81 P2.79 96-900-2221 0.6242
Lanthanum Chromium Nickel trioxide Cr0.4 La Ni0.6 O3 96-210-4125 0.6241
Iron Fe 96-901-4114 0.6240
Iron Fe 96-901-4447 0.6240
Hydroxylapatite-dental Ca4.76 H1.62 Mg0.02 Na0.1 O12.25 P2.82 96-900-2225 0.6225
Hydroxylapatite-dental Ca4.73 H2 Mg0.05 Na0.1 O11.99 P2.79 96-900-2219 0.6223
Hydroxylapatite-dental Ca4.7 H2 Mg0.02 Na0.1 O12.09 P2.76 96-900-2229 0.6221
O2 Si 96-411-5458 0.6218
Hydroxylapatite-dental Ca4.76 H1.78 Mg0.02 Na0.1 O12.04 P2.85 96-900-2224 0.6218
nickel arsenate As3 Ni4.35 O12 96-200-8845 0.6213
Hydroxylapatite Ca4.557 Ce0.423 F0.335 H2 Na0.02 O12.664 P2.595 Si0.40596-900-1344 0.6201
O7 P2 Si 96-591-0161 0.6199
Hydroxylapatite-dental Ca4.73 H1.46 Mg0.02 Na0.1 O12.85 P2.76 96-900-2227 0.6197
Tm0.5 Ca0.5 Mn O3 Ca0.5 Mn O3 Tm0.5 96-152-9041 0.6191
(Pd0.2 Zr0.8) Pd0.2 Zr0.8 96-152-2716 0.6190
Ag Br 96-901-1690 0.6190
K Al O2 Al K O2 96-152-6661 0.6179
Hydroxylapatite Ca5 H2 O13 P3 96-900-2215 0.6179
Stenhuggarite As2 Ca Fe O7 Sb 96-900-7622 0.6178
Ba4 Li Mo2 N7 96-722-2986 0.6177
Hydroxylapatite-dental Ca4.76 H2 Mg0.05 Na0.1 O12.27 P2.85 96-900-2226 0.6176
Hydroxylapatite-dental Ca4.7 H1.24 Mg0.02 Na0.1 O12.2 P2.73 96-900-2223 0.6175
Tridymite O2 Si 96-901-3494 0.6172
(Y0.5 Ca0.5) Mn O3 Ca0.5 Mn O3 Y0.5 96-153-3091 0.6168
Ag9 Ca8 Hg9 96-720-9377 0.6164
Lanthanum Chromium trioxide Cr La O3 96-210-4122 0.6161
Hydroxylapatite-dental Ca4.73 H1.16 Mg0.05 Na0.1 O11.88 P2.76 96-900-2218 0.6160
Hydroxylapatite-dental Ca4.73 H1.1 Mg0.02 Na0.1 O12.36 P2.85 96-900-2228 0.6159
P16 Se1.53 Si30 Te6.47 96-433-0799 0.6157
Stannoidite Cu8 Fe2.15 S12 Sn2 Zn0.85 96-900-8256 0.6153
Hydroxylapatite-dental Ca4.73 H1.58 Mg0.02 Na0.1 O11.73 P2.79 96-900-2222 0.6148
and 358 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;96-101-0922;96-101-0939;96-101-0945;96-101-0955;96-101-
1098;96-101-1160;96-101-1173;96-101-1177;96-101-1201;96-110-0020;96-150-5107;96-152-6861;96-153-
0729;96-153-2513;96-153-2514;96-153-2515;96-153-5067;96-153-6390;96-153-6407;96-153-6410;96-153-
6929;96-153-7208;96-153-8065;96-153-9864;96-153-9935;96-154-4732;96-154-4733;96-154-4734;96-154-
4735;96-154-4736;96-154-4737;96-154-5150;96-154-5151;96-154-5152;96-154-6346;96-210-0189;96-210-
0336;96-210-6356;96-230-0111;96-230-0371;96-400-2432;96-400-2433;96-400-2434;96-400-2435;96-400-
2436;96-400-2438;96-400-2439;96-400-2440;96-400-2441;96-400-3211;96-411-0503;96-411-5457;96-411-
5458;96-411-5459;96-411-7379;96-412-4028;96-412-4029;96-412-4030;96-412-4031;96-412-4032;96-412-
4033;96-412-4034;96-412-4035;96-412-4036;96-412-4037;96-412-4038;96-412-4039;96-412-4040;96-412-
4041;96-412-4042;96-412-4043;96-412-4044;96-412-4045;96-412-4046;96-412-4047;96-412-4048;96-412-
4049;96-412-4050;96-412-4051;96-412-4052;96-412-4053;96-412-4054;96-412-4055;96-412-4056;96-412-
4057;96-412-4058;96-412-4059;96-412-4060;96-412-4061;96-412-4062;96-412-4063;96-412-4064;96-412-
4065;96-412-4066;96-412-4067;96-412-4068;96-412-4069;96-412-4070;96-412-4071;96-412-4072;96-412-
4073;96-412-4074;96-412-4075;96-412-4076;96-412-4077;96-412-4078;96-412-4079;96-412-4080;96-412-
4081;96-412-4082;96-412-4083;96-412-4084;96-412-4085;96-412-4119;96-412-4490;96-412-4646;96-500-
0036;96-591-0148;96-710-3015;96-720-2757;96-720-2758;96-720-2759;96-722-4241;96-722-4242;96-722-
4243;96-722-4244;96-810-3514;96-810-3692;96-810-3727;96-810-4323;96-810-4535;96-810-4536;96-810-
4537;96-810-4538;96-810-4539;96-810-4540;96-810-4541;96-900-0521;96-900-0776;96-900-0777;96-900-
0778;96-900-0779;96-900-0780;96-900-0781;96-900-0803;96-900-0804;96-900-0805;96-900-0806;96-900-
0807;96-900-0808;96-900-0809;96-900-1277;96-900-1278;96-900-1279;96-900-1280;96-900-1281;96-900-
1282;96-900-1283;96-900-1284;96-900-1579;96-900-1580;96-900-1581;96-900-1582;96-900-1683;96-900-
1684;96-900-2649;96-900-2650;96-900-2783;96-900-5018;96-900-5019;96-900-5020;96-900-5021;96-900-
5022;96-900-5023;96-900-5024;96-900-5025;96-900-5026;96-900-5027;96-900-5028;96-900-5029;96-900-
5030;96-900-5031;96-900-5032;96-900-5033;96-900-5034;96-900-5116;96-900-5270;96-900-5271;96-900-
5797;96-900-5798;96-900-5799;96-900-5800;96-900-5801;96-900-5853;96-900-5854;96-900-5855;96-900-
5856;96-900-6285;96-900-6286;96-900-6287;96-900-6288;96-900-6289;96-900-6290;96-900-6291;96-900-
6292;96-900-6293;96-900-6294;96-900-6295;96-900-6296;96-900-6297;96-900-6298;96-900-6299;96-900-
6300;96-900-6301;96-900-6302;96-900-6303;96-900-6304;96-900-6305;96-900-6306;96-900-6307;96-900-
6308;96-900-6969;96-900-7151;96-900-7152;96-900-7153;96-900-7154;96-900-7155;96-900-7162;96-900-
7163;96-900-7164;96-900-7165;96-900-7166;96-900-7167;96-900-7168;96-900-7169;96-900-7170;96-900-
7171;96-900-7172;96-900-7379;96-900-7531;96-900-8093;96-900-8094;96-900-8111;96-900-8177;96-900-
8225;96-900-8226;96-900-8227;96-900-8228;96-900-8229;96-900-8230;96-900-8231;96-900-8232;96-900-
8233;96-900-8234;96-900-8235;96-900-8281;96-900-8309;96-900-8416;96-900-8417;96-900-9219;96-900-
9239;96-900-9667;96-900-9686;96-900-9687;96-900-9688;96-901-0144;96-901-0145;96-901-0146;96-901-
0147;96-901-1481;96-901-1494;96-901-1495;96-901-1496;96-901-1497;96-901-2601;96-901-2602;96-901-
2603;96-901-2604;96-901-2605;96-901-2606;96-901-2692;96-901-3322;96-901-3394;96-901-3427;96-901-
3428;96-901-3492;96-901-3493;96-901-3494;96-901-4260;96-901-4437;96-901-4487;96-901-5023;96-901-
5088;96-901-5310;96-901-5393;96-901-5792;96-901-6226;96-901-6250;96-901-6401;96-901-6404;96-151-
7239;96-152-1427;96-210-6195;96-900-5866

Peak List
No. 2theta [º] d [Å] I/I0 (peak height) Counts (peak area) FWHM Matched
1 11.79 7.5063 56.66 7.27 0.4000
2 17.99 4.9309 85.62 10.98 0.4000
3 22.79 3.9021 91.58 5.87 0.2000 A,C
4 26.79 3.3278 311.96 40.00 0.4000 B
5 28.89 3.0905 174.33 22.36 0.4000 A,B
6 29.89 2.9894 110.19 14.13 0.4000 B
7 32.69 2.7394 1000.00 128.24 0.4000 A,B
8 33.89 2.6451 539.14 69.14 0.4000 A,C
9 35.39 2.5364 292.99 37.57 0.4000 A,B
10 36.59 2.4559 82.97 10.64 0.4000 C
11 40.79 2.2122 249.17 31.95 0.4000 A,B,C
12 44.79 2.0235 81.25 10.42 0.4000 A,B,C
13 45.49 1.9940 64.22 8.24 0.4000 A,B,C
14 47.69 1.9070 333.68 64.18 0.6000 B
15 49.09 1.8559 255.42 32.75 0.4000 A,B,C
16 50.39 1.8110 386.81 49.60 0.4000 A,B
17 51.49 1.7749 186.67 23.94 0.4000 A,B,C
18 52.29 1.7496 168.18 21.57 0.4000 A,B,C
19 52.99 1.7281 157.12 20.15 0.4000 A,B
20 54.09 1.6955 288.88 55.57 0.6000 B,C
21 56.99 1.6159 89.64 17.24 0.6000 A,B,C
22 58.89 1.5683 48.33 9.30 0.6000 A,C
23 60.89 1.5215 107.04 13.73 0.4000 A,B
 24 62.59 1.4842 126.68 16.25 0.4000 B,C
25 64.99 1.4350 157.02 20.14 0.4000 A,C
26 65.89 1.4176 127.92 16.40 0.4000 C
27 67.29 1.3915 72.13 9.25 0.4000 A
28 72.49 1.3039 100.38 12.87 0.4000 A,C
29 74.89 1.2680 88.85 17.09 0.6000 A,C
30 77.99 1.2252 140.61 36.06 0.8000 A,C
31 79.09 1.2109 107.11 20.60 0.6000 C
32 85.09 1.1402 132.83 17.03 0.4000 A,C
33 88.09 1.1089 95.14 12.20 0.4000 A,C
34 89.29 1.0971 131.44 16.86 0.4000 C

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 19162 100.00%
Background radiation 6921 36.12%
Diffraction peaks 12241 63.88%
Peak area belonging to selected phases 9370 48.90%
Peak area of phase A (Hydroxylapatite) 6781 35.39%
Peak area of phase B (Ca3 (P O4)2) 2532 13.21%
Peak area of phase C (Si O2) 57 0.30%
Unidentified peak area 2871 14.98%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 900 100.00%
Peak intensity belonging to selected phases 601 66.83%
Unidentified peak intensity 298 33.17%

Diffraction Pattern Graphics

Match! Copyright © 2003-2022 CRYSTAL IMPACT, Bonn, Germany