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Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study

Abstract

Double perovskite is generally of small structure distortion induced by the expansion/contraction and tilt of the BO6 octahedron. It is difficult to precisely determine their structures, especially the phase with notable pseudo-symmetry structure and two or more phases with slightly different structures. In this paper, the double perovskite Y2CrMnO6 synthesized under high pressure is studied by scanning transmission electron microscopy and first-principles calculations. The new finding is that a rock-salt ordered structure and a layer ordered structure are coexistent in Y2CrMnO6. Besides the Cu2+-based compound, this Mn3+-based compound is another new system with the layer ordered structure. Unlike the structures of YCrO3 and YMnO3, the ordered structure of Y2CrMnO6 has half-metal characteristics.

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Publication details

The article was accepted on 13 Nov 2017 and first published on 14 Nov 2017


Article type: Research Article
DOI: 10.1039/C7QI00686A
Citation: Inorg. Chem. Front., 2017, Accepted Manuscript
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    Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study

    W.P. Wang, F. Liu, X. Zhang, X. Shen, Y. Yao, Y. Wang, B. Liu, X. Liu and R. Yu, Inorg. Chem. Front., 2017, Accepted Manuscript , DOI: 10.1039/C7QI00686A

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