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DOE OSTI · 1751106

Materials Data on CsAuBr3 by Materials Project

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Abstract

CsAuBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent AuBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.74 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEAu-Br-Cscrystal structureCsAuBr3

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2020-05-02. Materials Data on CsAuBr3 by Materials Project. https://doi.org/10.17188/1751106

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