Model pyroxenes I: Ideal pyroxene topologies

Abstract

Ideal pyroxenes are hypothetical structures based on ideal closest-packed arrangements of O anions. They are modeled after observed pyroxene structures and have the general formula M2M1T2O6, where M2 and M1 represent octahedrally coordinated cations, and T represents tetrahedrally coordinated cations. An algorithm has been created to construct all possible ideal pyroxenes based on closest-packed stacking sequences of length 12 or less. These structures are reported.