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DOE OSTI · 1201419

Materials Data on CsSnBr3 by Materials Project

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Abstract

CsSnBr3 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 SnBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sn2+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share corners with six equivalent SnBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Br bond lengths are 2.94 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEBr-Cs-Sncrystal structureCsSnBr3

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2020-07-16. Materials Data on CsSnBr3 by Materials Project. https://doi.org/10.17188/1201419

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