Materials Data on InCuSnSe4 by Materials Project

Abstract

CuInSnSe4 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 InSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All In–Se bond lengths are 2.65 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 InSe4 tetrahedra. All Sn–Se bond lengths are 2.60 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Sn4+ atom.