Investigation on the predictive power of tolerance factor τ for A-site double perovskite oxides

Abstract

We have used a recently introduced new tolerance factor τ to create a stability map of all possible A-site double perovskite titanates AA′Ti₂O₆ and niobates AA′Nb₂O₆. The predictive power of τ is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two hypothetical double perovskite compositions CsScTi₂O₆ and YRbTi₂O₆, where τ predicts high probability for their existence. In both cases, we found limits in the predictive power of the new tolerance factor for ion combinations on the A and A′ site which are very different in size. A difference in oxidation state may decrease the accuracy, as well. Overall, the A-site double perovskite stability mapping provides a starting point for the discovery of novel A-site double perovskites.