Abstract
A geometric topological analysis of orthotetrahedral phases M x (TO4)y (T = S or Se) is performed for 46 sulfates and 17 selenates with the TOPOS 3.2 software package. The values of coordination sequences {N k } of T atoms are used as classification parameters of topologically different MTO nets. The crystal structures are analyzed within 12 coordination spheres of T sites and assigned to 26 topological types. It is established that only 7 types are common for the structures of sulfates and selenates, 16 types include only sulfates, and 3 types include only selenates. The average values of the bond lengths are determined: 〈R(S-O)〉 = 1.48(2) Å and 〈R(Se-O)〉 = 1.63(2) Å. The hierarchical ordering of the crystal structure is performed using the concept of a polyhedral microensemble of the structure.
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Original Russian Text © G.D. Ilyushin, VA. Blatov, 2006, published in Kristallografiya, 2006, Vol. 51, No. 3, pp. 400–412.
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Ilyushin, G.D., Blatov, V.A. Theoretical crystal chemistry of M x (TO4)y sulfates and selenates: Topological analysis and classification of suprapolyhedral invariants. Crystallogr. Rep. 51, 366–378 (2006). https://doi.org/10.1134/S1063774506030023
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DOI: https://doi.org/10.1134/S1063774506030023