Materials Data on VCu12As3S16 by Materials Project

Abstract

VCu12As3S16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.22 Å) V–S bond lengths. There are four 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 AsS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with seven CuS4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, corners with three equivalent AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with eleven CuS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.29 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with eight SCu3As tetrahedra and corners with two equivalent SVCu4 trigonal bipyramids. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with eight SCu3As tetrahedra and corners with two equivalent SVCu4 trigonal bipyramids. In the third S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with six SCu3As tetrahedra and corners with three equivalent SVCu4 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one As5+ atom. In the fifth S2- site, S2- is bonded to one V5+ and three equivalent Cu1+ atoms to form distorted SVCu3 tetrahedra that share corners with six SCu3As tetrahedra and edges with three equivalent SVCu4 trigonal bipyramids. In the sixth S2- site, S2- is bonded to one V5+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with seven SCu3As tetrahedra, an edgeedge with one SVCu3 tetrahedra, and edges with two equivalent SVCu4 trigonal bipyramids.