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Acta Crystallogr B. 2003 Aug;59(Pt 4):463-71. Epub 2003 Jul 25.

Ordered double perovskites -- a group-theoretical analysis.

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Australian Nuclear Science and Technology Organization, Private Mail Bag 1, Menai, NSW 2234, Australia.


Group-theoretical methods are used to enumerate the structures of ordered double perovskites, A(2)BB'X(6), in which the ordering of cations B and B' into alternate octahedra is considered in combination with the ubiquitous BX(6) (or B'X(6)) octahedral tilting. The cation ordering on the B-cation site is described by the irreducible representation R(1)(+) of the Pm3;m space group of the cubic aristotype, while the octahedral tilting is mediated by irreducible representations M(3)(+) and R(4)(+). There are 12 different structures identified, and the corresponding group-subgroup relationships are displayed. Known structures are briefly reviewed.

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