Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study†,Inorganic Chemistry Frontiers

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Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study†
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2017-11-14 00:00:00 , DOI: 10.1039/c7qi00686a
Weipeng Wang _{1,

2,

3,

4,

5} , Fuyang Liu _{5,

6,

7,

8} , Xuejing Zhang _{1,

2,

3,

4,

5} , Xi Shen _{1,

2,

3,

4,

5} , Yuan Yao _{1,

2,

3,

4,

5} , Yanguo Wang _{1,

2,

3,

4,

5} , Banggui Liu _{1,

2,

3,

4,

5} , Xiaoyang Liu _{5,

6,

7,

8} , Richeng Yu _{1,

2,

3,

4,

5}

Affiliation

Double perovskite generally exhibits small structure distortion induced by the expansion/contraction and tilting of the BO₆ octahedron. It is difficult to precisely determine their structures, particularly 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 was studied using scanning transmission electron microscopy and first-principles calculations. The new finding is that a rock-salt ordered structure and a layer ordered structure coexist in Y₂CrMnO₆. Similar to the Cu²⁺-based compound, this Mn³⁺-based compound is another new system with layer ordered structure. Unlike the structures of YCrO₃ and YMnO₃, the ordered structure of Y₂CrMnO₆ displays half-metal characteristics.

更新日期：2017-11-14

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