Materials Data on GaCuSnSe4 by Materials Project

Abstract

CuGaSnSe4 crystallizes in the tetragonal I-4 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 four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Ga3+, and one Sn4+ atom.