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DOE OSTI2020

Materials Data on GaCuBr3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GaCuBr4 by Materials Project

CuGaBr4 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Br1- atoms to form CuBr4 tetrahedra that share corners with four equivalent GaBr4 tetrahedra. All Cu–Br bond lengths are 2.47 Å. Ga3+ is bonded to four equivalent Br1- atoms to form GaBr4 tetrahedra that share corners with four equivalent CuBr4 tetrahedra. All Ga–Br bond lengths are 2.38 Å. Br1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗