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DOE OSTI · 1757345

Materials Data on CsSrBr3 by Materials Project

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Abstract

CsSrBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–4.13 Å. Sr2+ is bonded to six Br1- atoms to form corner-sharing SrBr6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sr–Br bond distances ranging from 3.06–3.08 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Sr2+ atoms to form distorted corner-sharing BrCs2Sr2 tetrahedra.

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36 MATERIALS SCIENCEBr-Cs-Srcrystal structureCsSrBr3

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2020-09-03. Materials Data on CsSrBr3 by Materials Project. https://doi.org/10.17188/1757345

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