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
112, td-perovskite, analogue
Sr[Ti(0.8)Mn(0.2)]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 = 3.8874 alpha = 90.0
b = 3.8874 beta = 90.0
c = 3.8874 gamma = 90.0
Unit cell volume (cub. angs.) = 58.75
Molar volume ( cub.cm/mol.) = 35.38
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 = 0.8 , Mn = 0.2
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.) = 5.23
MU (1/cm) = 638.798 Mass attenuation coefficient (cm**2/g) = 122.247
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr 3.072 12
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2 Ti ,Mn 2.724 6
1.9437 3
1.9437 3
1.9437 3
1.9437 3
1.9437 3
1.9437 3
3 O 3.264 8
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 3
2.7488 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 11.429 22.857 0.129 48.05 6 6.7 376.0
2 1 1 0 16.274 32.547 0.182 22.69 12 41.7 13698.4
3 1 1 1 20.072 40.144 0.223 14.32 8 28.4 2682.8
4 2 0 0 23.347 46.694 0.257 10.2 6 56.4 5642.3
5 2 1 0 26.3 52.6 0.288 7.78 24 7.5 300.6
6 1 1 2 29.036 58.072 0.315 6.21 24 34.4 5103.1
7 2 2 0 34.087 68.173 0.364 4.38 12 45.6 3164.9
8 2 2 1 36.473 72.946 0.386 3.82 24 7.6 153.7
9 3 0 0 36.473 72.946 0.386 3.82 6 7.6 38.4
10 3 1 0 38.8 77.599 0.407 3.42 24 30.2 2163.0
11 1 1 3 41.085 82.171 0.427 3.13 24 19.0 784.9
12 2 2 2 43.346 86.692 0.446 2.93 8 39.5 1058.0
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 11.429 22.857 3.8874 376.0 2.7 2.8 5.6
2 1 1 0 16.274 32.547 2.74881 13698.4 100.0 100.0 5.6
3 1 1 1 20.072 40.144 2.24439 2682.8 19.6 19.4 5.7
4 2 0 0 23.347 46.694 1.9437 5642.3 41.2 40.6 5.7
5 2 1 0 26.3 52.6 1.7385 300.6 2.2 2.1 5.8
6 1 1 2 29.036 58.072 1.58702 5103.1 37.3 36.2 5.8
7 2 2 0 34.087 68.173 1.3744 3164.9 23.1 22.1 5.9
8 2 2 1 36.473 72.946 1.2958 192.1 1.4 1.3 6.0
9 3 1 0 38.8 77.599 1.2293 2163.0 15.8 14.8 6.0
10 1 1 3 41.085 82.171 1.1721 784.9 5.7 5.3 6.1
11 2 2 2 43.346 86.692 1.1222 1058.0 7.7 7.1 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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