Octahedral tilting in cation-ordered Jahn–Teller distorted perovskites – a group-theoretical analysis

Howard, Christopher J. and Carpenter, Michael A. (2010) Octahedral tilting in cation-ordered Jahn–Teller distorted perovskites – a group-theoretical analysis. Acta Crystallographica Section B Structural Science, 66 (1). pp. 40-50. DOI 10.1107/S0108768109048010

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Abstract

Computer-based group-theoretical methods are used to enumerate structures arising in A2BB'X6 perovskites, with either rock-salt or checkerboard ordering of the B and B' cations, under the additional assumption that one of these two cations is Jahn-Teller active and thereby induces a distortion of the BX6 (or B'X6) octahedron. The requirement to match the pattern of Jahn-Teller distortions to the cation ordering implies that the corresponding irreducible representations should be associated with the same point in the Brillouin zone. Effects of BX6 (and B'X6) octahedral tilting are included in the usual way. Finally, an analysis is presented of more complex models of ordering and distortion as might lead to the doubling of the long axis of the common Pnma perovskite, observed in systems such as Pr1 - xCaxMnO3 (x [asymptotically equal to] 0.5). The structural hierarchies derived in this work should prove useful in interpreting experimental results.

Item Type: Article
Uncontrolled Keywords: 2010AREP; IA60;
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Acta Crystallographica Section B Structural Science
Volume: 66
Page Range: pp. 40-50
Identification Number: 10.1107/S0108768109048010
Depositing User: Sarah Humbert
Date Deposited: 23 Apr 2010 17:42
Last Modified: 23 Jul 2013 09:57
URI: http://eprints.esc.cam.ac.uk/id/eprint/1382

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