Materials Data on ZnCu2SnTe4 by Materials Project

Abstract

Cu2ZnSnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent SnTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Zn–Te bond lengths are 2.69 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Sn–Te bond lengths are 2.84 Å. Te2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing TeZnCu2Sn tetrahedra.