Materials Data on Cu(SnS2)4 by Materials Project

Abstract

Cu(SnS2)4 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.33 Å. Sn+3.50+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. There are three shorter (2.60 Å) and three longer (2.67 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent Sn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Sn+3.50+ atoms.