Materials Data on Ga2CuAgSe4 by Materials Project

Abstract

AgCuGa2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Ag–Se bond lengths are 2.63 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form corner-sharing SeGa2CuAg tetrahedra.