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The simple rules, based on the bond-valence matching and coordination numbers balance, are extended to minimum-size polyhedral cluster in order to describe all probable bonding topologies for a given inorganic substance. This approach, referred to as the Extended Bond-Valence Model (EBVM), allows one to construct the corresponding connectivity matrices and then to calculate predicted bond valences and bond lengths. The subsequent estimates of individual and average bond distortion indices make it possible to select most probable bonding geometry and compare it with experimental data, whenever feasible. The EBVM approach is applied to predict the bonding topologies of Al 2 SiO 5  polymorphs and hypothetical structures for all allowable coordination environments of cations and anions.

Extended bond-valence model as a tool for designing topology of inorganic crystal structures