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
114, td-perovskite, analogue
Sr[Ti(0.5)Mn(0.5)]O(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 = 3.8602 alpha = 90.0
b = 3.8602 beta = 90.0
c = 3.8602 gamma = 90.0
Unit cell volume (cub. angs.) = 57.52
Molar volume ( cub.cm/mol.) = 34.65
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 = 0.5 , Mn = 0.5
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.) = 5.4
MU (1/cm) = 701.695 Mass attenuation coefficient (cm**2/g) = 130.0
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr 3.072 12
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2 Ti ,Mn 2.724 6
1.9301 3
1.9301 3
1.9301 3
1.9301 3
1.9301 3
1.9301 3
3 O 3.264 8
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 3
2.7296 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 11.51 23.021 0.13 47.34 6 6.0 307.4
2 1 1 0 16.391 32.783 0.183 22.34 12 42.3 14481.9
3 1 1 1 20.22 40.439 0.224 14.09 8 27.7 2611.0
4 2 0 0 23.521 47.042 0.259 10.03 6 56.8 5869.3
5 2 1 0 26.5 53.0 0.29 7.65 24 6.9 262.8
6 1 1 2 29.26 58.521 0.317 6.11 24 34.8 5362.8
7 2 2 0 34.36 68.721 0.366 4.3 12 45.9 3283.9
8 2 2 1 36.772 73.544 0.389 3.76 24 7.2 139.8
9 3 0 0 36.772 73.544 0.389 3.76 6 7.2 35.0
10 3 1 0 39.125 78.25 0.41 3.37 24 30.5 2269.8
11 1 1 3 41.438 82.877 0.43 3.09 24 18.5 768.4
12 2 2 2 43.728 87.457 0.449 2.9 8 39.6 1102.8
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 11.51 23.021 3.8602 307.4 2.1 2.1 5.6
2 1 1 0 16.391 32.783 2.72957 14481.9 100.0 100.0 5.6
3 1 1 1 20.22 40.439 2.22869 2611.0 18.0 17.9 5.7
4 2 0 0 23.521 47.042 1.9301 5869.3 40.5 40.0 5.7
5 2 1 0 26.5 53.0 1.72633 262.8 1.8 1.8 5.8
6 1 1 2 29.26 58.521 1.57592 5362.8 37.0 36.0 5.8
7 2 2 0 34.36 68.721 1.36479 3283.9 22.7 21.7 5.9
8 2 2 1 36.772 73.544 1.28673 174.8 1.2 1.1 6.0
9 3 1 0 39.125 78.25 1.2207 2269.8 15.7 14.7 6.0
10 1 1 3 41.438 82.877 1.16389 768.4 5.3 4.9 6.1
11 2 2 2 43.728 87.457 1.11434 1102.8 7.6 7.0 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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