Match!

Phase Analysis Report

Sample: 422
Sample Data
File name 422.txt
File path C:/Users/nzsh/Desktop/xrd/THIRD GROUP/422
Data collected Feb 28, 2022 20:00:31
Data range 9.840º - 89.840º
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. Yes
Data smoothed No
2theta correction -0.16º
Radiation X-rays
Wavelength 1.541874 Å

Matched Phases
Index Amount (%) Name Formula sum
A 100.0 Ca3 (P O4)2 Ca3 O8 P2
36.3 Unidentified peak area
Amounts calculated by RIR (Reference Intensity Ratio) method

Elemental composition of sample (identified crystalline phases only)

Element Amount (weight %)

O 41.27%
Ca 38.76%
P 19.97%
LE (sum) 41.27%

Matching entry details

A: Ca3 (P O4)2 (100.0 %)*

Formula sum Ca3 O8 P2
Entry number 96-151-7239
Figure-of-Merit (FoM) 0.670349*
Total number of peaks 250
Peaks in range 250
Peaks matched 123
Intensity scale factor 0.89*
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)
(*)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
Ca9.6 H1.6 O26 P6 Tm0.4 96-431-7045 0.6109
hydroxyapatite, Tb-doped Ca4.755 O13 P3 Tb0.245 96-704-9455 0.6027
Ca3 (P O4)2 Ca3 O8 P2 96-151-7239 0.5419
Ca3 (P O4)2 Ca3 O8 P2 96-210-6195 0.5325
Ca3 (P O4)2 Ca3 O8 P2 96-152-1427 0.4062

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

Selection Criteria
Elements:

Elements that must be present: O, P, Ca

Elements that may be present: All elements not mentioned above

Criteria for entries added by user

Reference:

Entry number: 96-151-7239;96-152-1427;96-210-6195

Peak List
No. 2theta [º] d [Å] I/I0 (peak height) Counts (peak area) FWHM Matched
1 10.54 8.3935 67.18 12.25 0.4000
2 11.24 7.8723 77.33 14.10 0.4000
3 13.84 6.3987 85.20 15.54 0.4000 A
4 17.24 5.1437 186.83 34.07 0.4000 A
5 22.04 4.0331 115.68 31.65 0.6000 A
6 23.24 3.8275 57.66 10.52 0.4000
7 26.14 3.4091 326.73 89.39 0.6000 A
8 28.14 3.1712 517.27 94.34 0.4000 A
9 31.34 2.8543 1000.00 182.38 0.4000 A
10 32.04 2.7935 491.60 89.66 0.4000
11 33.24 2.6954 378.90 69.11 0.4000 A
12 34.64 2.5896 695.25 190.20 0.6000 A
13 35.84 2.5056 148.68 54.23 0.8000 A
14 37.64 2.3898 129.73 23.66 0.4000 A
15 40.04 2.2519 236.95 43.22 0.4000 A
16 41.34 2.1841 142.85 26.05 0.4000 A
17 42.04 2.1493 118.20 21.56 0.4000 A
18 44.94 2.0171 159.78 29.14 0.4000 A
19 45.64 1.9878 94.41 17.22 0.4000 A
20 47.14 1.9280 414.16 113.30 0.6000 A
21 48.34 1.8829 307.75 112.26 0.8000 A
22 49.84 1.8297 240.38 43.84 0.4000 A
23 50.74 1.7993 147.56 26.91 0.4000 A
24 51.64 1.7700 193.73 53.00 0.6000 A
25 53.24 1.7206 406.49 111.21 0.6000 A
26 54.74 1.6769 96.17 17.54 0.4000 A
27 56.34 1.6330 74.05 20.26 0.6000 A
28 57.84 1.5942 72.23 13.17 0.4000 A
29 59.84 1.5456 170.30 46.59 0.6000 A
30 60.74 1.5249 79.89 21.86 0.6000 A
31 62.04 1.4960 73.46 26.80 0.8000 A
32 64.34 1.4480 97.41 44.41 1.0000
33 65.14 1.4321 73.41 13.39 0.4000
34 66.64 1.4035 105.21 19.19 0.4000
35 67.74 1.3833 51.27 14.03 0.6000
36 71.74 1.3157 90.84 16.57 0.4000
37 74.14 1.2789 91.18 33.26 0.8000
38 76.74 1.2420 134.45 122.61 2.0000
39 84.54 1.1462 81.61 7.44 0.2000
40 86.44 1.1258 173.62 63.33 0.8000
41 88.64 1.1034 107.34 19.58 0.4000

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 26178 100.00%
Background radiation 4225 16.14%
Diffraction peaks 21954 83.86%
Peak area belonging to selected phases 12444 47.54%
Peak area of phase A (Ca3 (P O4)2) 12444 47.54%
Unidentified peak area 9510 36.33%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 2009 100.00%
Peak intensity belonging to selected phases 1574 78.33%
Unidentified peak intensity 435 21.67%
 Diffraction Pattern Graphics

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