Materials Data on ZnCu2SiSe4 by Materials Project

Abstract

Cu2ZnSiSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four 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. There are three shorter (2.42 Å) and one longer (2.45 Å) Cu–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.46–2.53 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.32–2.34 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra.