Materials Data on MgGaCu3Se4 by Materials Project

Abstract

MgCu3GaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Mg2+, three equivalent Cu1+, and one Ga3+ atom.