Materials Data on ZnCu2SnSe3S by Materials Project

Abstract

Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to three Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with four equivalent CuSe3S tetrahedra, corners with four equivalent ZnSe3S tetrahedra, and corners with four equivalent SnSe3S tetrahedra. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. The Cu–S bond length is 2.33 Å. Zn2+ is bonded to three Se2- and one S2- atom to form ZnSe3S tetrahedra that share corners with four equivalent SnSe3S tetrahedra and corners with eight equivalent CuSe3S tetrahedra. There are two shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. The Zn–S bond length is 2.39 Å. Sn4+ is bonded to three Se2- and one S2- atom to form SnSe3S tetrahedra that share corners with four equivalent ZnSe3S tetrahedra and corners with eight equivalent CuSe3S tetrahedra. All Sn–Se bond lengths are 2.61 Å. The Sn–S bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight equivalent SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with twelve SeZnCu2Sn tetrahedra.