Name and formula
Reference code: 01-077-4193
Compound name: Barium Titanium Oxide
Common name: Barium titanate
Empirical formula: BaO3Ti
Chemical formula: Ba ( TiO3 )
Crystallographic parameters
Crystal system: Tetragonal
Space group: P4mm
Space group number: 99
a (A): 3,9972
b (A): 3,9972
c (A): 4,0410
Alpha (°): 90,0000
Beta (°): 90,0000
Gamma (°): 90,0000
Volume of cell (10^6 pm^3): 64,57
Z: 1,00
RIR: 7,77
Status, subfiles and quality
Status: Alternate Pattern
Subfiles: Ceramic
Common Phase
ICSD Pattern
Inorganic
Quality: Blank (B)
Comments
ANX: ABX3
Creation Date: 2009-11-13
Modification Date: 2011-01-19
ANX: ABX3
Analysis: Ba1 O3 Ti1
Formula from original source: Ba (Ti O3)
ICSD Collection Code: 245944 FIZ245944
Calculated Pattern Original Remarks: Given R-value is Rw. Results of real space PDF refinements over 20A. Nanocrystallites scale about 26nm. See CCodes 245945, 245946 for 45nm resp. 70nm scales
Significant Warning: 15%<R factor (for powder)
Wyckoff Sequence: c b2 a (P4MM)
Unit Cell Data Source: Powder Diffraction.
References
Primary reference: Calculated from ICSD using POWD-12++
Structure: Smith, M.B., Page, K., Siegrist, T., Redmond, P.L., Walter, E.C., Seshadri, R., Brus, L.E., Steigerwald, M.L., J. Am. Chem. Soc., 130, 6955, (2008)
Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 0 0 1 4,04100 21,978 10,2
2 1 0 0 3,99720 22,222 19,0
3 1 0 1 2,84180 31,455 100,0
4 1 1 0 2,82640 31,631 52,7
5 1 1 1 2,31610 38,851 34,4
6 0 0 2 2,02050 44,821 15,9
7 2 0 0 1,99860 45,340 30,6
8 1 0 2 1,80320 50,578 5,0
9 2 0 1 1,79150 50,932 5,1
10 2 1 0 1,78760 51,051 5,0
11 1 1 2 1,64370 55,892 17,2
12 2 1 1 1,63480 56,223 33,3
13 2 0 2 1,42090 65,656 15,3
14 2 2 0 1,41320 66,060 7,7
15 0 0 3 1,34700 69,761 0,5
16 2 1 2 1,33880 70,251 3,9
17 2 2 1 1,33400 70,541 2,0
18 3 0 0 1,33240 70,638 1,2
19 1 0 3 1,27650 74,234 6,3
20 3 0 1 1,26540 74,997 7,2
21 3 1 0 1,26400 75,094 7,2
22 1 1 3 1,21600 78,613 2,9
23 3 1 1 1,20640 79,362 5,4
24 2 2 2 1,15810 83,386 6,4
25 2 0 3 1,11700 87,199 1,1
26 3 0 2 1,11230 87,661 1,1
27 3 2 0 1,10860 88,029 1,0
28 2 1 3 1,07580 91,455 6,8
29 3 1 2 1,07160 91,916 6,9
30 3 2 1 1,06910 92,194 6,9
31 0 0 4 1,01020 99,374 1,0
32 4 0 0 0,99930 100,859 1,9
33 1 0 4 0,97950 103,705 0,9
34 2 2 3 0,97500 104,381 0,8
35 3 2 2 0,97190 104,853 1,6
36 4 0 1 0,97010 105,130 1,0
37 4 1 0 0,96950 105,222 1,0
38 1 1 4 0,95130 108,140 2,4
39 3 0 3 0,94730 108,810 2,4
40 4 1 1 0,94270 109,595 5,1
41 3 3 0 0,94270 109,595 5,1
42 3 1 3 0,92170 113,386 2,4
43 3 3 1 0,91750 114,188 1,2
44 2 0 4 0,90160 117,380 2,9
45 4 0 2 0,89570 118,633 3,0
46 4 2 0 0,89380 119,044 3,0
47 2 1 4 0,87950 122,289 1,5
48 4 1 2 0,87410 123,587 1,4
49 4 2 1 0,87270 123,931 1,4
50 3 2 3 0,85600 128,285 4,3
51 3 3 2 0,85390 128,870 2,2
52 2 2 4 0,82190 139,179 2,7
53 4 2 2 0,81740 140,910 5,4
54 0 0 5 0,80820 144,768 0,2
55 3 0 4 0,80500 146,232 0,8
56 4 0 3 0,80260 147,380 0,7
57 4 3 0 0,79940 148,986 1,0
Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 BA1 Ba 0,00000 0,00000 0,00000 0,5000 1,0000 1a
2 TI1 Ti 0,50000 0,50000 0,50000 0,5000 1,0000 1b
3 O1 O 0,50000 0,50000 0,01800 0,5000 1,0000 1b
4 O2 O 0,50000 0,00000 0,51200 0,5000 1,0000 2c
Stick Pattern
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