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

Elisabeth K. Albrecht, Antti J. Karttunen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)
14 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)12461-12469
Number of pages9
JournalDalton Transactions
Volume52
Issue number35
Early online date15 Aug 2023
DOIs
Publication statusPublished - 21 Sept 2023
MoE publication typeA1 Journal article-refereed

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