Materials Data on ZnCu2SiSe4 by Materials Project

Abstract

Cu2ZnSiSe4 is Stannite structured and crystallizes in the tetragonal I-42m 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 CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Si–Se bond lengths are 2.34 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra.