Materials Data on Cu6SnWS8 by Materials Project

Abstract

WCu6SnS8 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All W–S bond lengths are 2.26 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent WS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent WS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded to one W6+ and three Cu1+ atoms to form corner-sharing SCu3W tetrahedra.