Topological and geometrical characterization of zeotypes with a free software code called zeotsites: The case study of germanium location in octadecasil

Abstract

Abstract The program ‘zeoTsites’ allows the full characterisation of the topology and geometry of three-dimensional nets based on covalent oxides where knot atoms are of tetrahedral (or higher) coordination. The coordination sequences and vertex symbols are calculated by the program, and, based on the connectivity of the solid, bond distances and angles are calculated provided the cell parameters and atomic positions are given. The xtl (also called bgf) format by Accelrys Inc. is required for the input file. The program lists also different mean values which are averaged according to two concepts: (i) atomic labels and (ii) crystallographic positions. The distortions introduced by Germanium in pure silica octadecasil are studied and conclusions over preferential locations are extracted from the results. The program is free for academics and can be easily served upon request to any of the authors.