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DOE OSTI · 1201911

Materials Data on CsHgBr3 by Materials Project

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Abstract

CsHgBr3 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 HgBr6 octahedra. All Cs–Br bond lengths are 4.03 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.85 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEBr-Cs-Hgcrystal structureCsHgBr3

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2020-07-16. Materials Data on CsHgBr3 by Materials Project. https://doi.org/10.17188/1201911

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