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Phase Analysis Report

Sample: 15Jul19_TiO2_NaNo_DLL_018
Sample Data
File name 15Jul19_TiO2_NaNo_DLL_018.UXD
File path C:/Users/Admin/Desktop
Data collected Oct 5, 2020 12:36:01
Data range 20.000º - 80.002º
Original data range 20.000º - 80.002º
Number of points 3154
Step size 0.019
Rietveld refinement converged No
Alpha2 subtracted Yes
Background subtr. Yes
Data smoothed Yes
Radiation X-rays
Wavelength 1.540598 Å

Matched Phases
Index Amount (%) Name Formula sum
A 100.0 Titanium oxide Anatase Ti O2
17.3 Unidentified peak area
Amounts calculated by RIR (Reference Intensity Ratio) method

A: Titanium oxide
Anatase (100.0 %)
Formula sum Ti O2
Entry number 96-500-0224
Figure-of-Merit (FoM) 0.810474
Total number of peaks 23
Peaks in range 14
Peaks matched 7
Intensity scale factor 0.97
Space group I 41/a m d
Crystal system tetragonal
Unit cell a= 3.7892 Å c= 9.5370 Å
I/Ic 5.34
Calc. density 3.874 g/cm³
Reference Horn M, Schwerdtfeger C F, Meagher E P, Zeitschrift fuer Kristallographie, Kristallgeometrie,
Kristallphysik,Kristallchemie (-144,1977) 136, 273-281 (1972)

Search-Match
Settings
Reference database used COD-Inorg REV254652 2020.07.29
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, Ti

Elements that must NOT be
All elements not mentioned above
present:
Element count: 2

Compound:

Formula sum: Ti O2

Peak List
No. 2theta [º] d [Å] I/I0 FWHM Matched
1 21.29 4.1692 16.37 1.6366
2 21.43 4.1436 19.19 1.6366
3 22.82 3.8944 23.68 1.2560
4 25.32 3.5142 1000.00 1.2560 A
 5 27.41 3.2513 316.72 0.7993
6 28.59 3.1199 26.83 8.9060
7 30.96 2.8865 82.70 1.4843
8 32.50 2.7524 18.11 1.4082
9 36.10 2.4863 153.62 0.7612
10 37.76 2.3803 147.39 1.9030 A
11 39.73 2.2667 27.24 1.9030
12 41.23 2.1876 42.67 0.8373
13 43.77 2.0664 14.38 1.1037
14 45.40 1.9962 13.86 1.1418
15 45.99 1.9716 17.98 2.8545
16 47.99 1.8943 188.38 1.5605 A
17 54.30 1.6881 282.85 1.2940
18 55.24 1.6614 143.78 1.2940 A
19 56.35 1.6313 73.20 1.2179
20 60.98 1.5181 15.41 1.7508
21 62.77 1.4792 113.38 1.7888 A
22 63.71 1.4595 68.92 3.1970
23 65.01 1.4335 29.11 3.1970
24 66.19 1.4108 10.89 12.4456
25 68.88 1.3620 68.75 1.5985 A
26 69.83 1.3458 56.05 2.5120
27 70.91 1.3280 20.35 3.8060
28 73.93 1.2810 10.90 1.4082 A
29 75.31 1.2609 30.53 3.4254
30 76.59 1.2430 12.20 4.5672
31 79.81 1.2007 28.46 0.0761

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 70091 100.00%
Background radiation 12732 18.16%
Diffraction peaks 57359 81.84%
Peak area belonging to selected phases 45254 64.56%
Peak area of phase A (Titanium oxide Anatase) 45254 64.56%
Unidentified peak area 12105 17.27%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 1730 100.00%
Peak intensity belonging to selected phases 847 48.97%
Unidentified peak intensity 883 51.03%

Diffraction Pattern Graphics

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