Materials Data on InGaCuAgSe4 by Materials Project

Abstract

AgCuInGaSe4 is Clathrate-derived 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, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. 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 InSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Ag1+, one Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCuAg tetrahedra.