Materials Data on InGa(CuSe2)2 by Materials Project

Abstract

InGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCu2 tetrahedra.