Materials Data on ZnCu2GeTe4 by Materials Project

Abstract

Cu2ZnGeTe4 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 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 GeTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. In the second Cu1+ site, 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 GeTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Zn–Te bond lengths are 2.67 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Ge–Te bond lengths are 2.70 Å. Te2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing TeZnCu2Ge tetrahedra.