Materials Research Bulletin, Vol.29, No.7, 717-724, 1994
Extension of Crystal Coordination Formulas - Application to a Prediction of High-Pressure Phases
The intermediate notation for describing the connectivity of coordination polyhedra is extended from the conventional local environment notations. This notation is appropriate for describing the structures of coordination polyhedra. The merit of using this notation is illustrated by classification of structures for MX3 compounds. This notation also helps us to notice the structure-density relation. Consequently the prediction of the structures of high pressure phases for ABO3 perovskite compounds is tried and confirmed.