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While double perovskites A2BB'O6, if ordered, usually form a rock-salt-typestructure with a checkerboard B/B' ordering, it is surprising that Ca2FeMnO6has alternate FeO2 and MnO2 layers in its perovskite structure. Here wedemonstrate, using density functional calculations, that this unusual layeredordering facilitates, and is largely helped by, the Fe3+-Fe5+ chargedisproportionation (CD) of the formal Fe4+ ions, which would otherwise befrustrated in the common rock salt structure. To further verify the importantrole of the CD for stabilization of this layered ordering, we carry out acomparative study for the isostructural Ca2TiMnO6 which has a simple Ti4+-Mn4+state free of the CD. Our calculations indicate that Ca2TiMnO6 instead prefersthe standard rock salt structure to the layered one. Thus our study shows anontrivial interplay between the CD and the type of ion ordering, and provesthat the CD is strongly involved in stabilizing the unusual layered order ofCa2FeMnO6.

Unusual layered order and charge disproportionation in double perovskite Ca2FeMnO6