Materials Data on ZnGaCuSe3 by Materials Project

Abstract

CuGaZnSe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent ZnSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.46–2.51 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent ZnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ga3+ atom to form corner-sharing SeZnGaCu2 tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra. In the third Se2- site, Se2- is bonded to one Cu1+, one Zn2+, and two equivalent Ga3+ atoms to form corner-sharing SeZnGa2Cu tetrahedra.