Theoretical crystal chemistry of M{sub x}(TO{sub 4}){sub y} sulfates and selenates: Topological analysis and classification of suprapolyhedral invariants
- Samara State University (Russian Federation)
A geometric topological analysis of orthotetrahedral phases M{sub x}(TO{sub 4}){sub 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 {l_brace}N{sub k}{r_brace} 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) A and <R(Se-O)> = 1.63(2) A. The hierarchical ordering of the crystal structure is performed using the concept of a polyhedral microensemble of the structure.
- OSTI ID:
- 21091489
- Journal Information:
- Crystallography Reports, Vol. 51, Issue 3; Other Information: DOI: 10.1134/S1063774506030023; Copyright (c) 2006 Nauka/Interperiodica; Article Copyright (c) 2006 Pleiades Publishing, Inc; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
- Country of Publication:
- United States
- Language:
- English
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