Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/928842

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Title
Octahedral tilting in cation-ordered Jahn-Teller distorted perovskites - a group-theoretical analysis
Author/Creator
Howard, Christopher J.;  Carpenter, Michael A.
Institution
The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
Description
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 ≃ 0.5). The structural hierarchies derived in this work should prove useful in interpreting experimental results.
Relation
Acta Crystallographica Section B-Structural Science Vol. 66, Issue 1, p. 40-50
Publisher Link
http://dx.doi.org/10.1107/S0108768109048010
Date
2010
Publisher
International Union of Crystallography / Wiley
Keyword(s)
perovskites;  cation ordering;  Jahn Teller distortion;  octahedral;  tilting
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/928842
Identifier
ISSN:0108-7681
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Subject
"Acta Crystallographica Section B-Structural Science"
 
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