Prediction of new A3+B3+C2+O4 compounds

Abstract

Hitherto unprepared ABCO₄ compounds (where A and B stand for tervalent metals (r_A ≥ r_B) and C stands for a divalent metal) are predicted. Criteria are found to predict the possibility for these compounds to crystallize in some type of structure (K₂NiF₄, CaFe₂O₄, YbFe₂O₄, or spinel) at room temperature and atmospheric pressure. The prediction is based only on the properties of elements and simple oxides. A special software system for computer-aided analysis of information is used for calculations involving pattern recognition based on use case.