Octahedral tilting in cation-ordered perovskites--a group-theoretical analysis
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Published on: July 3, 2021
Christopher J Howard1, Harold T Stokes
1Australian Nuclear Science and Technology Organisation, Private Mail Bag 1, Menai, NSW 2234, Australia, and School of Physics, University of Sydney, NSW 2006, Australia. cjh@ansto.gov.au
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 B'X6) octahedral tilting. The cation ordering on the B-cation site is described by irreducible representations of the Pm3 m space group of the cubic aristotype: Lambda1 (k = 1/3,1/3,1/3) for the cation ordering pattern in the 1:2 compound A3BB2'X9 and M1+ (k = 1/2,1/2,0) for the cation ordering in the 1:3 compound A4BB3'X12. The octahedral tilting is mediated by the irreducible representations M3+ and R4+. Ten distinct structures have been identified in the 1:2 case and 11 structures for 1:3.
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