Structural and Topological Features of Oxygen-containing Zirconium(IV) Compounds

Russian Journal of Coordination Chemistry, Vol. 23, No. 3, 1997, pp. 177-181. Translated from Koordinatsionnaya Khimiya, Vol. 23, No. 3, 1997, pp. 192-196. Original Russian Text Copyright 1997 by Blatov, Serezhkin.

Structural and Topological Features of Oxygen-containing Zirconium(IV) Compounds

V. A. Blatov and V. N. Serezhkin

Samara State University, Samara, Russia

Received February 23,1996

Abstract — Structural and topological studies of the coordination environment of Zr(IV) atoms in oxygen-containing crystal compounds are carried out by means of the Voronoi-Dirichlet polyhedrons (VDPs). A rigorous method of determining the combinatorial-topological type of coordination polyhedron (CP) consists of analyzing the appropriate dual VDP. To account for the distortions of the coordination sphere caused by the thermal motion of atoms, dynamical VDPs and CPs are introduced. It is shown that, for high coordination numbers of a zirconium atom (C.N. 6), the volume of ZrO_n VDP is virtually independent of C.N. and equals 9.04(6) µ³. The oxygen-containing sublattices of the compounds studied are found to be topologically similar to the aperiodic systems that model fluids.