Howard Christopher J, Kennedy Brendan J, Woodward Patrick M
Australian Nuclear Science and Technology Organization, Private Mail Bag 1, Menai, NSW 2234, Australia.
Acta Crystallogr B. 2003 Aug;59(Pt 4):463-71. doi: 10.1107/s0108768103010073. Epub 2003 Jul 25.
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.
群论方法用于枚举有序双钙钛矿A(2)BB'X(6)的结构，其中阳离子B和B'在交替八面体中的有序排列与普遍存在的BX(6)（或B'X(6)）八面体倾斜相结合进行考虑。B阳离子位点上的阳离子有序性由立方原型的Pm3;m空间群的不可约表示R(1)(+)描述，而八面体倾斜由不可约表示M(3)(+)和R(4)(+)介导。共识别出12种不同结构，并展示了相应的群-子群关系。对已知结构进行了简要综述。
