Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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PEROVSKITE
39, t-perovskite, f-perovskite
CaTiO(3)
Orthorhombic P bnm Z = 4
R =0.0435 NR =1736
16 .6 .1997
Ref.Str.:
Arakcheeva A.V., Pushcharovskii D.Yu., Gekimyants V.M.,
Popov V.A., Lubman G.U. (1997)
* Kristallogr., 42, 54-63
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.378 alpha = 90.0
b = 5.444 beta = 90.0
c = 7.637 gamma = 90.0
Unit cell volume (cub. angs.) = 223.59
Molar volume ( cub.cm/mol.) = 33.67
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.88 Ti = 1.00
2 0.493 0.9634 0.25 1.05 Ca = 1.00
3 0.5726 0.5168 0.25 1.17 O = 1.00
4 0.2898 0.2111 0.0378 1.11 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.493 0.9634 0.25
3 3 0.5726 0.5168 0.25
4 4 0.2898 0.2111 0.0378
5 2 0.507 0.0366 0.75
6 3 0.4274 0.4832 0.75
7 4 0.7102 0.7889 0.9622
8 1 0.0 0.0 0.5
9 4 0.7102 0.7889 0.5378
10 4 0.2898 0.2111 0.4622
11 1 0.5 0.5 0.0
12 2 0.007 0.4634 0.25
13 3 0.9274 0.0168 0.25
14 4 0.2102 0.7111 0.0378
15 2 0.993 0.5366 0.75
16 3 0.0726 0.9832 0.75
17 4 0.7898 0.2889 0.9622
18 1 0.5 0.5 0.5
19 4 0.7898 0.2889 0.5378
20 4 0.2102 0.7111 0.4622
X-ray density (g/cm cub.) = 4.04
MU (1/cm) = 505.083 Mass attenuation coefficient (cm**2/g) = 125.081
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti 2.568 6
1.9578 4
1.9578 4
1.9509 3
1.9583 4
1.9509 3
1.9583 4
2 Ca 2.88 8
2.4687 3
2.3746 4
2.6642 4
2.6642 4
2.3746 4
2.3542 3
2.6127 4
2.6127 4
3 O 3.264 8
2.7765 4
2.7519 4
2.7519 4
2.7765 4
2.7466 4
2.7811 4
2.7811 4
2.7466 4
4 O 3.264 9
2.7765 3
2.7519 3
3.2411 4
2.7466 3
2.7555 4
2.7555 4
2.7811 3
2.7827 4
2.7827 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 1 10.089 20.178 0.114 62.26 4 3.4 5.9
2 1 1 0 11.615 23.23 0.131 46.45 4 29.9 333.3
3 0 0 2 11.638 23.275 0.131 46.26 2 28.3 148.7
4 1 1 1 13.014 26.027 0.146 36.58 8 14.0 114.2
5 0 2 0 16.438 32.877 0.184 22.2 2 99.5 878.8
6 1 1 2 16.559 33.118 0.185 21.85 8 98.9 3423.3
7 2 0 0 16.646 33.292 0.186 21.61 2 96.8 809.5
8 0 2 1 17.483 34.966 0.195 19.42 4 15.8 38.8
9 1 2 0 18.492 36.983 0.206 17.17 4 16.3 36.5
10 2 1 0 18.632 37.265 0.207 16.89 4 20.3 55.9
11 1 2 1 19.44 38.88 0.216 15.38 8 14.9 54.9
12 1 0 3 19.559 39.117 0.217 15.17 4 32.5 128.0
13 2 1 1 19.575 39.15 0.217 15.14 8 21.8 114.7
14 0 2 2 20.336 40.672 0.226 13.91 4 38.6 166.2
15 2 0 2 20.509 41.018 0.227 13.65 4 36.3 143.6
16 1 1 3 21.312 42.624 0.236 12.53 8 19.6 76.9
17 1 2 2 22.079 44.157 0.244 11.57 8 17.7 58.0
18 2 1 2 22.2 44.401 0.245 11.43 8 14.8 39.8
19 2 2 0 23.745 47.489 0.261 9.81 4 135.3 1437.0
20 0 0 4 23.794 47.588 0.262 9.77 2 140.5 771.9
21 0 2 3 24.475 48.949 0.269 9.16 4 28.0 57.5
22 2 2 1 24.526 49.051 0.269 9.12 8 22.2 71.8
23 1 2 3 25.999 51.997 0.285 7.99 8 12.8 20.9
24 2 1 3 26.106 52.213 0.286 7.91 8 13.9 24.5
25 3 0 1 26.191 52.382 0.286 7.85 4 14.8 13.8
26 1 3 0 26.615 53.229 0.291 7.57 4 34.4 71.8
27 2 2 2 26.767 53.534 0.292 7.47 8 22.6 61.3
28 1 1 4 26.801 53.602 0.293 7.45 8 19.6 45.7
29 3 1 0 26.897 53.793 0.294 7.39 4 15.4 14.0
30 1 3 1 27.336 54.671 0.298 7.12 8 33.6 129.1
31 3 1 1 27.612 55.225 0.301 6.96 8 14.9 24.7
32 1 3 2 29.427 58.853 0.319 6.03 8 72.0 500.5
33 0 2 4 29.525 59.049 0.32 5.98 4 84.0 338.0
34 2 0 4 29.656 59.313 0.321 5.92 4 83.0 326.4
35 3 1 2 29.691 59.382 0.322 5.91 8 88.6 742.6
36 2 2 3 30.244 60.488 0.327 5.67 8 9.2 7.6
37 2 3 0 30.803 61.606 0.332 5.44 4 8.5 3.1
38 1 2 4 30.876 61.753 0.333 5.41 8 5.0 2.2
39 3 2 0 30.964 61.928 0.334 5.38 4 14.1 8.5
40 2 1 4 30.973 61.946 0.334 5.38 8 7.4 4.7
41 2 3 1 31.462 62.923 0.339 5.2 8 10.4 9.0
42 1 0 5 31.618 63.236 0.34 5.14 4 19.2 15.1
43 3 2 1 31.621 63.241 0.34 5.14 8 3.6 1.1
44 3 0 3 31.704 63.408 0.341 5.11 4 5.0 1.0
45 1 3 3 32.725 65.449 0.351 4.77 8 25.0 47.6
46 1 1 5 32.889 65.778 0.352 4.72 8 4.4 1.5
47 3 1 3 32.973 65.947 0.353 4.69 8 1.6 0.2
48 2 3 2 33.394 66.787 0.357 4.57 8 8.4 5.2
49 3 2 2 33.548 67.095 0.359 4.52 8 2.7 0.5
50 0 4 0 34.469 68.939 0.367 4.28 2 87.8 131.8
51 2 2 4 34.751 69.501 0.37 4.21 8 91.6 564.4
52 4 0 0 34.954 69.907 0.372 4.16 2 86.9 125.6
53 0 4 1 35.091 70.183 0.373 4.12 4 28.8 27.3
54 0 2 5 35.33 70.659 0.375 4.07 4 4.0 0.5
55 1 4 0 35.719 71.438 0.379 3.98 4 21.0 14.1
56 4 1 0 36.166 72.332 0.383 3.88 4 18.1 10.2
57 1 4 1 36.332 72.663 0.385 3.85 8 0.6 0.0
58 2 3 3 36.499 72.998 0.386 3.82 8 14.9 13.6
59 1 2 5 36.566 73.132 0.387 3.8 8 20.3 25.0
60 3 2 3 36.647 73.293 0.387 3.79 8 15.1 13.8
61 2 1 5 36.655 73.31 0.388 3.79 8 13.7 11.3
62 4 1 1 36.776 73.551 0.389 3.76 8 15.1 13.8
63 0 4 2 36.93 73.86 0.39 3.73 4 19.5 11.3
64 1 3 4 37.076 74.153 0.391 3.71 8 23.7 33.4
65 3 3 0 37.156 74.313 0.392 3.69 4 5.3 0.8
66 0 0 6 37.241 74.482 0.393 3.68 2 2.6 0.1
67 3 1 4 37.312 74.623 0.393 3.66 8 10.0 5.9
68 4 0 2 37.401 74.802 0.394 3.65 4 17.9 9.4
69 3 3 1 37.76 75.52 0.397 3.58 8 19.8 22.4
70 1 4 2 38.147 76.293 0.401 3.52 8 11.6 7.5
71 4 1 2 38.583 77.166 0.405 3.45 8 14.3 11.3
72 2 4 0 39.37 78.741 0.412 3.34 4 53.2 75.7
73 3 3 2 39.553 79.105 0.413 3.31 8 52.8 147.5
74 1 1 6 39.627 79.253 0.414 3.3 8 60.5 193.3
75 4 2 0 39.717 79.433 0.415 3.29 4 54.5 78.3
76 0 4 3 39.924 79.849 0.417 3.26 4 11.6 3.5
77 2 4 1 39.963 79.927 0.417 3.26 8 20.1 21.1
78 2 2 5 40.191 80.382 0.419 3.23 8 20.4 21.6
79 4 2 1 40.308 80.617 0.42 3.22 8 13.5 9.4
80 2 3 4 40.687 81.374 0.423 3.17 8 3.4 0.6
81 3 2 4 40.83 81.66 0.424 3.16 8 7.5 2.9
82 1 4 3 41.114 82.229 0.427 3.13 8 9.4 4.4
83 3 0 5 41.494 82.987 0.43 3.09 4 17.2 7.3
84 4 1 3 41.543 83.085 0.43 3.08 8 16.5 13.5
85 2 4 2 41.731 83.462 0.432 3.06 8 3.7 0.7
86 0 2 6 41.918 83.836 0.434 3.05 4 3.6 0.3
87 2 0 6 42.032 84.064 0.435 3.04 4 3.4 0.3
88 4 2 2 42.073 84.146 0.435 3.03 8 2.5 0.3
89 1 3 5 42.419 84.839 0.438 3.0 8 25.2 30.5
90 3 3 3 42.497 84.993 0.439 2.99 8 25.9 32.3
91 3 1 5 42.647 85.294 0.44 2.98 8 18.0 15.5
92 1 2 6 43.098 86.196 0.444 2.95 8 2.6 0.3
93 2 1 6 43.183 86.366 0.444 2.94 8 1.1 0.1
94 0 4 4 44.031 88.062 0.451 2.88 4 65.4 98.7
95 4 0 4 44.484 88.968 0.455 2.86 4 66.2 100.0
96 2 4 3 44.652 89.305 0.456 2.85 8 29.4 39.3
97 4 2 3 44.992 89.985 0.459 2.83 8 16.0 11.6
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 0 11.615 23.23 3.82594 482.0 14.1 14.2 5.6
2 1 1 1 13.014 26.027 3.42069 114.2 3.3 3.4 5.6
3 0 2 0 16.438 32.877 2.722 878.8 25.7 25.7 5.6
4 1 1 2 16.559 33.118 2.70271 3423.3 100.0 100.0 5.6
5 2 0 0 16.646 33.292 2.689 809.5 23.6 23.6 5.6
6 0 2 1 17.483 34.966 2.56401 38.8 1.1 1.1 5.7
7 1 2 0 18.492 36.983 2.42864 36.5 1.1 1.1 5.7
8 2 1 0 18.632 37.265 2.41093 55.9 1.6 1.6 5.7
9 1 2 1 19.44 38.88 2.31443 54.9 1.6 1.6 5.7
10 1 0 3 19.559 39.117 2.30091 242.7 7.1 7.0 5.7
11 0 2 2 20.336 40.672 2.21649 166.2 4.9 4.8 5.7
12 2 0 2 20.509 41.018 2.19856 143.6 4.2 4.2 5.7
13 1 1 3 21.312 42.624 2.11939 76.9 2.2 2.2 5.7
14 1 2 2 22.079 44.157 2.04927 58.0 1.7 1.7 5.7
15 2 1 2 22.2 44.401 2.0386 39.8 1.2 1.1 5.7
16 2 2 0 23.745 47.489 1.91297 1437.0 42.0 41.4 5.7
17 0 0 4 23.794 47.588 1.90925 771.9 22.5 22.2 5.7
18 0 2 3 24.475 48.949 1.85927 57.5 1.7 1.7 5.7
19 2 2 1 24.526 49.051 1.85564 71.8 2.1 2.1 5.7
20 1 3 0 26.615 53.229 1.71942 71.8 2.1 2.1 5.8
21 2 2 2 26.767 53.534 1.71035 61.3 1.8 1.8 5.8
22 1 1 4 26.801 53.602 1.70835 45.7 1.3 1.3 5.8
23 1 3 1 27.336 54.671 1.67743 129.1 3.8 3.7 5.8
24 1 3 2 29.427 58.853 1.56781 500.5 14.6 14.2 5.8
25 0 2 4 29.525 59.049 1.56308 338.0 9.9 9.6 5.8
26 2 0 4 29.656 59.313 1.55675 326.4 9.5 9.3 5.8
27 3 1 2 29.691 59.382 1.55512 742.6 21.7 21.1 5.8
28 1 3 3 32.725 65.449 1.42486 47.6 1.4 1.3 5.9
29 0 4 0 34.469 68.939 1.361 131.8 3.8 3.7 5.9
30 2 2 4 34.751 69.501 1.35136 564.4 16.5 15.7 5.9
31 4 0 0 34.954 69.907 1.3445 125.6 3.7 3.5 5.9
32 2 4 0 39.37 78.741 1.21432 75.7 2.2 2.1 6.0
33 3 3 2 39.553 79.105 1.20963 147.5 4.3 4.0 6.0
34 1 1 6 39.627 79.253 1.20775 193.3 5.6 5.3 6.0
35 4 2 0 39.717 79.433 1.20547 78.3 2.3 2.1 6.0
36 0 4 4 44.031 88.062 1.10825 98.7 2.9 2.6 6.2
37 4 0 4 44.484 88.968 1.09928 100.0 2.9 2.7 6.2
38 2 4 3 44.652 89.305 1.09601 39.3 1.1 1.0 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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