Materials Data on VCu12Sn(AsS8)2 by Materials Project

Abstract

VCu12Sn(AsS8)2 is Stannite-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All V–S bond lengths are 2.21 Å. There are two inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one SnS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.33 Å. In the second Cu+1.08+ site, Cu+1.08+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one SnS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.32 Å. 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 2.47 Å. As5+ is bonded to four equivalent S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All As–S bond lengths are 2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.08+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.08+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to one V5+ and three Cu+1.08+ atoms to form corner-sharing SVCu3 tetrahedra.