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

Acta Crystallographica. Section B, Structural Science
Christopher J Howard, Michael A Carpenter

Abstract

Computer-based group-theoretical methods are used to enumerate structures arising in A(2)BB'X(6) 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 BX(6) (or B'X(6)) 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 BX(6) (and B'X(6)) 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 Pr(1-x)Ca(x)MnO(3) (x approximately 0.5). The structural hierarchies derived in this work should prove useful in interpreting experimental results.

References

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Aug 30, 2003·Acta Crystallographica. Section B, Structural Science·Christopher J HowardPatrick M Woodward
Jan 22, 2004·Acta Crystallographica. Section B, Structural Science·Michael W Lufaso, Patrick M Woodward
Nov 24, 2004·Nature Materials·Dmitry V EfremovDaniel I Khomskii
Dec 23, 2004·Acta Crystallographica. Section A, Foundations of Crystallography·Christopher J Howard
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Jan 3, 2007·Nature Materials·Sang-Wook Cheong, Maxim Mostovoy

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Citations

Feb 27, 2016·Acta Crystallographica. Section A, Foundations and Advances·M V TalanovV M Talanov
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Charles R S HainesMichael A Carpenter
Jun 9, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·M A Carpenter
Jul 7, 2018·Acta Crystallographica. Section A, Foundations and Advances·Mark S Senn, Nicholas C Bristowe
Mar 2, 2019·Acta Crystallographica. Section A, Foundations and Advances·Mikhail V Talanov
Jul 7, 2018·Acta Crystallographica. Section A, Foundations and Advances·Patrick M Woodward
Aug 19, 2020·Angewandte Chemie·Bruno GonanoHelmer Fjellvåg

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