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

Dalton Trans

Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland.

Published: September 2023

We have used a recently introduced new tolerance factor to create a stability map of all possible A-site double perovskite titanates AA'TiO and niobates AA'NbO. The predictive power of 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 CsScTiO and YRbTiO, where 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.

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http://dx.doi.org/10.1039/d3dt01990jDOI Listing

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