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

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Abstract:

Group-theoretical methods are used to enumerate the structures of ordered perovskites, in which 1:2 and 1:3 ordering of B and B′ cations is considered in combination with the ubiquitous BX6 (or BX6) octahedral tilting. The cation ordering on the B-cation site is described by irreducible representations of the space group of the cubic aristotype: Λ1 (k = 1/3,1/3,1/3) for the cation ordering pattern in the 1:2 compound A3BB X9 and (k = 1/2,1/2,0) for the cation ordering in the 1:3 compound A4BB X12. The octahedral tilting is mediated by the irreducible representations and . Ten distinct structures have been identified in the 1:2 case and 11 structures for 1:3.

Keywords: group-theoretical analysis; octahedral tilting; ordered perovskites

Document Type: Research Article

DOI: https://doi.org/10.1107/S0108768104019901

Publication date: 2004-12-01

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