Russian Journal of Coordination Chemistry, Vol. 25, No. 7, 1999, pp. 453465. Translated from Koordinatsionnaya Khimiya, Vol. 25, No. 7, 1999, pp. 483497.

Original Russian Text Copyright 1999 by Blatov, Shevchenko, Serezhkin.

Computer-aided Crystallochemical Analysis: TOPOS Program Package

V. A. Blatov, A. P. Shevchenko, and V. N. Serezhkin

Samara State University, Samara, Russia

Received January 12, 1999

AbstractThe modern methods of analysis of geometrical and topological properties of crystal structures, as well as the software for their implementation are reviewed. The structuraltopological TOPOS program package is described. This is the first program to combine the crystallographic database management system, the standard methods of crystallochemical analysis, and a series of new methods invoking parameters of VoronoiDirichlet polyhedrons and elements of graph theory. Examples of implementation of the TOPOS program in studying the structural features of some substances and searching for the crystallochemical regularities are presented for the classes of compounds.