Name and formula
Reference code: 04-007-9924
Compound name: Barium Zirconium Titanium Oxide
Empirical formula: BaO3Ti0.93Zr0.07
Chemical formula: BaZr0.07Ti0.93O3
Crystallographic parameters
Crystal system: Rhombohedral
Space group: R3m
Space group number: 160
a (A): 5,6794
b (A): 5,6794
c (A): 6,9649
Alpha (°): 90,0000
Beta (°): 90,0000
Gamma (°): 120,0000
Volume of cell (10^6 pm^3): 194,56
Z: 3,00
RIR: 6,71
Subfiles and Quality
Subfiles: Inorganic
LPF Pattern
Quality: Prototyping (P)
Comments
Creation Date: 2005-01-06
Modification Date: 2011-01-13
LPF Collection Code: 1503744
Polymorphism/Phase Transition: rhombohedral
Sample Preparation: STARTING MATERIALS:BaCO3,ZrO2,TiO2
Compound Preparation: heated at 1673 K
Unit Cell Data Source: Powder Diffraction.
References
Primary reference: Calculated from LPF using POWD-12++
Structure: Verbitskaya T.N., Zhdanov G.S., Venevtsev I.N., Soloviev S.P., Sov. Phys. Crystallogr. (Engl. Transl.), 3, 182, (1958)
Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 1 0 1 4,01770 22,107 15,9
2 1 1 0 2,84220 31,450 100,0
3 0 1 2 2,84220 31,450 100,0
4 0 0 3 2,31890 38,803 17,0
5 0 2 1 2,31890 38,803 17,0
6 2 0 2 2,00880 45,097 26,6
7 1 1 3 1,79740 50,753 8,4
8 2 1 1 1,79740 50,753 8,4
9 3 0 0 1,64000 56,029 24,7
10 1 2 2 1,64000 56,029 24,7
11 0 2 4 1,41980 65,714 8,3
12 2 2 0 1,41980 65,714 8,3
13 3 0 3 1,33870 70,257 3,3
14 1 3 1 1,33870 70,257 3,3
15 2 1 4 1,27080 74,624 10,9
16 3 1 2 1,27080 74,624 10,9
17 2 2 3 1,21130 78,978 2,7
18 4 0 1 1,21130 78,978 2,7
19 0 4 2 1,15950 83,263 2,5
20 3 2 1 1,11480 87,415 1,0
21 1 2 5 1,11480 87,415 1,0
22 4 1 0 1,07340 91,718 8,2
23 2 3 2 1,07340 91,718 8,2
24 4 0 4 1,00440 100,157 1,1
25 3 1 5 0,97460 104,441 1,7
26 0 5 1 0,97460 104,441 1,7
27 3 2 4 0,94690 108,878 3,4
28 3 3 0 0,94690 108,878 3,4
29 2 4 1 0,92130 113,461 0,7
30 0 4 5 0,92130 113,461 0,7
31 2 2 6 0,89870 117,991 1,7
32 4 2 2 0,89810 118,119 2,3
33 5 1 1 0,87680 122,932 1,4
34 2 3 5 0,87680 122,932 1,4
35 0 1 8 0,85730 127,928 1,0
36 0 5 4 0,85630 128,203 2,4
37 1 5 2 0,85630 128,203 2,4
38 2 0 8 0,82070 139,632 0,7
39 2 4 4 0,82000 139,899 2,0
40 6 0 0 0,82000 139,899 2,0
41 1 3 7 0,80390 146,752 0,6
42 5 0 5 0,80390 146,752 0,6
43 4 3 1 0,80320 147,089 0,5
Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 TI1 Ti 0,00000 0,00000 0,48280 0,5000 1,0000 3a
2 BA1 Ba 0,00000 0,00000 0,00000 0,5000 1,0000 3a
3 O1 O 0,47818 0,52182 0,06732 0,5000 1,0000 9b
4 ZR1 Zr 0,00000 0,00000 0,48280 0,5000 1,0000 3a
Stick Pattern
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