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DOE OSTI · 1708419

Materials Data on Cs2CuBr4 by Materials Project

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Abstract

Cs2CuBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.80–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.16 Å. Cu2+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.

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36 MATERIALS SCIENCEBr-Cs-Cucrystal structureCs2CuBr4

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2019-01-11. Materials Data on Cs2CuBr4 by Materials Project. https://doi.org/10.17188/1708419

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