Materials Data on Ga5CuSe8 by Materials Project

Abstract

CuGa5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Ga3+ atoms.