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Tugas analisis TiO2 menggunakan Match 3

Kelompok 3
Anggota :
- Lailatul Faizah 161810201018
- Aprilia Candra W. 161810201066
- Resti Anggraeni 161810201071
- Ayu Sina Ismahu 161810201076

Match! Phase Analysis Report

Sample: 3
Sample Data
File name 3.txt
File path E:/Kuliah (S1 Fisika)/Semester 7/Fisika Bahan
Data collected Sep 25, 2019 13:27:43
Data range 20.150º - 100.150º
Original data range 20.000º - 100.000º
Number of points 3913
Step size 0.020
Rietveld refinement converged No
Alpha2 subtracted No
Background subtr. Yes
Data smoothed Yes
2theta correction 0.15º
Radiation X-rays
Wavelength 1.541874 Å

Matched Phases
Index Amount (%) Name Formula sum
A 92.8 Li0.026 Ti O2 Li0.026 O2 Ti
B 7.2 D2 O
n.a. Unidentified peak area

A: Li0.026 Ti O2 (92.8 %)
Formula sum Li0.026 O2 Ti
Entry number 96-412-4519
Figure-of-Merit (FoM) 0.876514
Total number of peaks 44
Peaks in range 44
Peaks matched 24
Intensity scale factor 0.78
Space group I 41/a m d
Crystal system tetragonal
Unit cell a= 3.7919 Å c= 9.4973 Å
I/Ic 5.30
Calc. density 3.894 g/cm³
Reference Wagemaker M., van Well A.A., Kearley G.J., Mutka H., Mulder F.M., "Multiple Li positions inside oxygen
octahedra in lithiated Ti O2 anatase", Journal of the American Chemical Society 125, 840-848 (2003)

B: D2 O (7.2 %)
Formula sum D2 O
Entry number 96-153-0225
Figure-of-Merit (FoM) 0.765735
Total number of peaks 56
Peaks in range 56
Peaks matched 10
Intensity scale factor 0.03
Space group I 41/a m d
Crystal system tetragonal
Unit cell a= 4.6560 Å c= 6.7750 Å
I/Ic 2.42
Calc. density 1.629 g/cm³
Reference Kuhs W.F., Finney J.L., Vettier C., Bliss D.V., "Structure and hydrogen ordering in ices VI, VII, and VIII by
neutronpowder diffraction", Journal of Chemical Physics 81, 3612-3623 (1984)

Candidates
Name Formula Entry No. FoM
Ni1.29 Ti3 N1.29 Ti3 96-153-8608 0.6510
Search-Match

Settings
Reference database used COD-Inorg REV214414 2019.03.29
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

Selection Criteria
Elements:

Li, O, Ti
Elements of which at least one
must be present:
Elements that may be present: All elements not mentioned above

Peak List
No. 2theta [º] d [Å] I/I0 FWHM Matched
1 24.27 3.6668 24.33 0.2454
2 24.40 3.6476 66.46 0.2045
3 25.30 3.5199 1000.00 0.4499 A
4 37.06 2.4257 90.12 0.4499 A
5 37.95 2.3709 192.06 0.6544 A
6 38.15 2.3592 192.89 0.6544 B
7 38.80 2.3209 97.81 0.4090 A,B
8 39.00 2.3093 69.76 0.3272
9 47.96 1.8968 226.18 0.4908 A
10 53.93 1.7001 157.18 0.4499 A,B
11 54.34 1.6882 137.46 1.3906 B
12 55.00 1.6697 182.04 1.2679 A
13 55.23 1.6631 178.34 0.5726
14 62.42 1.4878 95.66 0.5317 A
15 62.84 1.4789 128.65 0.8998 A
16 63.54 1.4641 54.68 0.4499
17 68.43 1.3710 32.95 0.1636 B
18 70.38 1.3378 53.86 0.5317 A
19 75.39 1.2609 73.23 0.7771 A
20 82.91 1.1645 53.52 0.9816 A,B
21 83.28 1.1603 38.82 0.5317 A,B
22 94.52 1.0497 18.92 0.3681 A

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount


Overall diffraction profile 207991 100.00%
Background radiation 23571 11.33%
Diffraction peaks -2147483648 nan%
Peak area belonging to selected phases 141011 67.80%
Peak area of phase A (Li0.026 Ti O2) 136958 65.85%
Peak area of phase B (D2 O) 4053 1.95%
Unidentified peak area -2147483648 nan%

Peak Residuals

Peak data Counts Amount


Overall peak intensity 4877 100.00%
Peak intensity belonging to selected phases 4130 84.69%
Unidentified peak intensity 747 15.31%

Diffraction Pattern Graphics


Match! Copyright © 2003-2019 CRYSTAL IMPACT, Bonn, Germany