STRUCTURAL PREDICTIONS IN THE ABO3 PHASE-DIAGRAM

Several approaches for predicting the structures of ABO3 compounds are discussed and contrasted. The basic principles behind structure-composition predictions are reviewed, and a new approach for structural prediction that relies on the combination of ionic radii and bond ionicities is introduced. The major ABO3 structures are described, and the criteria that govern their formation for different elements are examined. Two structural phase diagrams for ABO3 compounds are analyzed and a new transition metal structure type, InMO3 (M = Mn, Fe), is explained within the context of the ABO3 structural phase diagrams. Several compounds with the InMO3 structure are predicted.