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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PEROVSKITE
110, td-perovskite, analogue
SrTiO(3)
Cubic P m3m Z = 1
Pm3m
3 .7 .25
Ref.Str.:
Lebeda M., Drahokoupil J., Kamba S., Svoboda S., Smola, V.,
Dabrowski B., Vlcak P. (2025) * Computational Condensed Matter, 43, e01030,
doi:10.1016/j.cocom.2025.e01030
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.9059 alpha = 90.0
b = 3.9059 beta = 90.0
c = 3.9059 gamma = 90.0
Unit cell volume (cub. angs.) = 59.59
Molar volume ( cub.cm/mol.) = 35.89
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 0.0 Sr = 1.00
2 0.5 0.5 0.5 0.0 Ti = 1.00
3 0.0 0.5 0.5 0.0 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 0.5 0.5 0.5
3 3 0.0 0.5 0.5
4 3 0.5 0.0 0.5
5 3 0.5 0.5 0.0
X-ray density (g/cm cub.) = 5.11
MU (1/cm) = 598.039 Mass attenuation coefficient (cm**2/g) = 116.979
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr 3.072 12
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2 Ti 2.568 6
1.953 3
1.953 3
1.953 3
1.953 3
1.953 3
1.953 3
3 O 3.264 8
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
2.7619 3
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 0 11.374 22.748 0.128 48.53 6 7.2 424.3
2 1 1 0 16.194 32.389 0.181 22.93 12 41.3 13192.6
3 1 1 1 19.973 39.946 0.222 14.48 8 28.9 2729.4
4 2 0 0 23.23 46.459 0.256 10.31 6 56.1 5494.1
5 2 1 0 26.166 52.332 0.286 7.87 24 7.8 326.7
6 1 1 2 28.886 57.771 0.314 6.29 24 34.1 4934.4
7 2 2 0 33.903 67.807 0.362 4.43 12 45.4 3087.2
8 2 2 1 36.273 72.545 0.384 3.86 24 7.9 163.2
9 3 0 0 36.273 72.545 0.384 3.86 6 7.9 40.8
10 3 1 0 38.582 77.164 0.405 3.45 24 30.0 2093.6
11 1 1 3 40.849 81.698 0.425 3.15 24 19.3 796.0
12 2 2 2 43.091 86.181 0.443 2.95 8 39.4 1029.0
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 0 0 11.374 22.748 3.9059 424.3 3.2 3.2 5.6
2 1 1 0 16.194 32.389 2.76189 13192.6 100.0 100.0 5.6
3 1 1 1 19.973 39.946 2.25507 2729.4 20.7 20.5 5.7
4 2 0 0 23.23 46.459 1.95295 5494.1 41.6 41.1 5.7
5 2 1 0 26.166 52.332 1.74677 326.7 2.5 2.4 5.8
6 1 1 2 28.886 57.771 1.59458 4934.4 37.4 36.4 5.8
7 2 2 0 33.903 67.807 1.38094 3087.2 23.4 22.4 5.9
8 2 2 1 36.273 72.545 1.30197 204.0 1.5 1.5 6.0
9 3 1 0 38.582 77.164 1.23515 2093.6 15.9 14.9 6.0
10 1 1 3 40.849 81.698 1.17767 796.0 6.0 5.6 6.1
11 2 2 2 43.091 86.181 1.12754 1029.0 7.8 7.2 6.1
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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