Materials Data on ZnCu2SnS4 by Materials Project

Abstract

Cu2ZnSnS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.