Simulation of an octahedral random network by computer

Abstract

An algorithm is described which simulates a random network of corner-sharing octahedra with no dangling bonds, representing the structure of amorphous AB3 compounds. The density, the partial radial distribution functions, bond angle distributions and ring statistics are presented. The monopolar electric field gradients at the iron sites of this model are also calculated, using a point charge model : the distribution deduced is in a good agreement with Mossbauer data on a-FeF3