Acta Crystallographica Section B

Structural Science

Volume 62, Part 3 (June 2006)

research papers

Acta Cryst. (2006). B62, 397-410 [ doi:10.1107/S010876810600262X ]

Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS

M. W. Lufaso, P. W. Barnes and P. M. Woodward

Abstract: The software package SPuDS has previously been shown to accurately predict crystal structures of AMX₃ and A_1 - xA'_xMX₃ perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A₂MM'X₆ ordered double perovskites with the aristotype $Fm\overline 3m$ cubic structure, as well as those that have undergone octahedral tilting distortions. A survey of the literature shows that roughly 70% of all ordered double perovskites undergo octahedral tilting distortions. Of the 11 distinct types of octahedral tilting that can occur in ordered perovskites, five tilt systems account for 97% of the reported structures. SPuDS can calculate structures for the five dominant tilt systems, $Fm\overline 3m$ (a⁰a⁰a⁰), I4/m (a⁰a⁰c^-), $R\overline 3$ (a^-a^-a^-), I2/m (a⁰b^-b^-) and P2₁/n (a^-a^-b⁺), as well as two additional tilt systems, $Pn\overline 3$ (a⁺a⁺a⁺) and P4/mnc (a⁰a⁰c⁺). Comparison with reported crystal structures shows that SPuDS is quite accurate at predicting distortions driven by octahedral tilting. The favored modes of octahedral tilting in ordered double perovskites are compared and contrasted with those in AMX₃ perovskites. Unit-cell pseudosymmetry in Sr- and Ca-containing double perovskites is also examined. Experimentally, Sr₂MM'O₆ compounds show a much stronger tendency toward pseudosymmetry than do Ca₂MM'O₆ compounds with similar tolerance factors.

Keywords: ordered double perovskites; octahedral tilting; structure prediction; SPuDS; cation ordering; structure modeling.


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