Materials Data on Cd2GaCuSe4 by Materials Project

Abstract

CuCd2GaSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded to one Cu1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaCu tetrahedra.