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DOE OSTI · 1679092

Materials Data on GaCuBr3 by Materials Project

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Abstract

CuGaBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.92 Å. Ga2+ is bonded to six Br1- atoms to form corner-sharing GaBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are two shorter (2.41 Å) and four longer (2.90 Å) Ga–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Ga2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cu1+ and two equivalent Ga2+ atoms to form a mixture of distorted corner and edge-sharing BrGa2Cu2 tetrahedra.

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36 MATERIALS SCIENCEBr-Cu-Gacrystal structureGaCuBr3

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2020-05-03. Materials Data on GaCuBr3 by Materials Project. https://doi.org/10.17188/1679092

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