Materials Data on ZnCdCu4(SnS4)2 by Materials Project

Abstract

Cu4CdZn(SnS4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SCdCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.