Name and formula

Reference code: 01-078-2738

Compound name: Barium Titanium Oxide

Empirical formula: BaO₃Ti

Chemical formula: Ba ( TiO₃ )

Crystallographic parameters

Crystal system: Tetragonal

Space group: P4mm

Space group number: 99

a (A): 4,0025

b (A): 4,0025

c (A): 4,0286

Alpha (°): 90,0000

Beta (°): 90,0000

Gamma (°): 90,0000

Volume of cell (10^6 pm^3): 64,54

Z: 1,00

RIR: 7,76

Status, subfiles and quality

Status: Alternate Pattern

Subfiles: Ceramic

Common Phase

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: 164387

Calculated Pattern Original Remarks: Particle size: 140 nm. Temperature of Data Collection: 299 K. Wyckoff Sequence: c b2 a (P4MM). Unit Cell Data Source: Powder Diffraction.

References

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

Structure: Yashima, M., Hoshina, T., Ishimura, D., Kobayashi, S., Nakamura, W., Tsurumi, T., Wada, S., J. Appl. Phys., 98, 01431, (2005)

Peak list

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

1 0 0 1 4,02860 22,047 9,9

2 1 0 0 4,00250 22,192 18,3

3 1 0 1 2,83940 31,482 100,0

4 1 1 0 2,83020 31,587 55,9

5 1 1 1 2,31580 38,857 33,5

6 0 0 2 2,01430 44,967 15,7

7 2 0 0 2,00120 45,277 30,6

8 1 0 2 1,79930 50,695 4,4

9 2 0 1 1,79230 50,908 5,2

10 2 1 0 1,79000 50,978 5,1

11 1 1 2 1,64110 55,988 17,1

12 2 1 1 1,63580 56,186 32,3

13 2 0 2 1,41970 65,719 15,7

14 2 2 0 1,41510 65,960 8,1

15 0 0 3 1,34290 70,005 0,5

16 2 1 2 1,33800 70,299 3,3

17 2 2 1 1,33510 70,474 2,0

18 3 0 0 1,33510 70,474 2,0

19 1 0 3 1,27310 74,466 6,1

20 3 1 0 1,26650 74,921 8,8

21 3 0 1 1,26650 74,921 8,8

22 1 1 3 1,21320 78,830 2,8

23 3 1 1 1,20750 79,275 5,4

24 2 2 2 1,15790 83,404 6,7

25 2 0 3 1,11510 87,385 0,9

26 3 0 2 1,11230 87,661 0,9

27 3 2 0 1,11010 87,879 0,9

28 2 1 3 1,07420 91,630 6,7

29 3 1 2 1,07170 91,905 7,0

30 3 2 1 1,07020 92,071 6,9

31 0 0 4 1,00720 99,777 1,0

32 4 0 0 1,00060 100,679 2,0

33 1 0 4 0,97670 104,124 0,7

34 2 2 3 0,97410 104,517 0,7

35 3 2 2 0,97220 104,807 1,3

36 4 0 1 0,97070 105,037 1,0

37 4 1 0 0,97070 105,037 1,0

38 1 1 4 0,94890 108,541 2,3

39 3 0 3 0,94650 108,946 2,4

40 3 3 0 0,94370 109,423 5,3

41 4 1 1 0,94370 109,423 5,3

42 3 1 3 0,92110 113,499 2,3

43 3 3 1 0,91850 113,996 1,1

44 2 0 4 0,89970 117,779 3,1

45 4 0 2 0,89610 118,547 3,4

46 4 2 0 0,89500 118,784 3,4

47 2 1 4 0,87780 122,693 1,1

48 4 1 2 0,87450 123,489 1,1

49 4 2 1 0,87370 123,685 1,1

50 3 2 3 0,85560 128,396 4,2

51 3 3 2 0,85430 128,758 2,2

52 2 2 4 0,82060 139,670 2,9

53 4 2 2 0,81790 140,713 5,9

54 0 0 5 0,80570 145,905 0,1

55 3 0 4 0,80380 146,800 0,5

56 4 0 3 0,80240 147,478 0,5

57 4 3 0 0,80050 148,423 0,7

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