Name and formula

Reference code: 01-078-4475

Compound name: Barium Titanium Oxide

Empirical formula: BaO₃Ti

Chemical formula: Ba ( TiO₃ )

Crystallographic parameters

Crystal system: Cubic

Space group: Pm-3m

Space group number: 221

a (A): 4,0191

b (A): 4,0191

c (A): 4,0191

Alpha (°): 90,0000

Beta (°): 90,0000

Gamma (°): 90,0000

Volume of cell (10^6 pm^3): 64,92

Z: 1,00

RIR: 11,36

Status, subfiles and quality

Status: Alternate Pattern

Subfiles: Ceramic

ICSD Pattern

Inorganic

Quality: Star (S)

Comments

ANX: ABX3

Creation Date: 2010-11-15

Modification Date: 2011-01-22

ANX: ABX3

Analysis: Ba1 O3 Ti1

Formula from original source: Ba (Ti O3)

ICSD Collection Code: 166225

Temperature of Data Collection: 473 K

Wyckoff Sequence: c b a (PM3-M)

Unit Cell Data Source: Powder Diffraction.

References

Primary reference: Calculated from ICSD using POWD-12++

Structure: Inoue, N., Okamatsu, T., Ando, A., Takagi, H., Hashimoto, T., Moriyoshi, C., Kuroiwa, Y., Jpn. J. Appl. Phys., 48, 09KF0, (2009)

Peak list

No. h k l d [A] 2Theta[deg] I [%]

1 1 0 0 4,01910 22,099 19,2

2 1 1 0 2,84200 31,453 100,0

3 1 1 1 2,32040 38,777 23,7

4 2 0 0 2,00960 45,078 32,1

5 2 1 0 1,79740 50,753 8,7

6 2 1 1 1,64080 55,999 32,6

7 2 2 0 1,42100 65,651 15,7

8 2 2 1 1,33970 70,196 4,0

9 3 1 0 1,27100 74,610 11,7

10 3 1 1 1,21180 78,939 5,6

11 2 2 2 1,16020 83,202 4,4

12 3 2 0 1,11470 87,425 1,7

13 3 2 1 1,07420 91,630 12,1

14 4 0 0 1,00480 100,103 1,9

15 3 2 2 0,97480 104,411 2,4

16 4 1 1 0,94730 108,810 6,3

17 3 3 1 0,92210 113,310 2,3

18 4 2 0 0,89870 117,991 5,9

19 4 2 1 0,87700 122,884 2,0

20 3 3 2 0,85690 128,038 3,6

21 4 2 2 0,82040 139,746 5,2

22 4 3 0 0,80380 146,800 1,2

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 0,00000 0,50000 0,50000 0,5000 1,0000 3c

Stick Pattern