Materials Data on Ga5CuTe8 by Materials Project

Abstract

CuGa5Te8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent GaTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six GaTe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form corner-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Ga3+ atoms.