DOI: 10.17188/1287188
title: Materials Data on VCu13Sn(AsS8)2 by Materials Project

description: VCu13Sn(AsS8)2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with four CuS4 tetrahedra and edges with six CuS4 tetrahedra. All V–S bond lengths are 2.23 Å. In the second V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with four CuS4 tetrahedra and edges with six CuS4 tetrahedra. All V–S bond lengths are 2.23 Å. There are fifteen inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with ten 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 a cornercorner with one SnS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two SnS4 tetrahedra, corners with two AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.31 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, corners with three AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.41 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with two SnS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.40 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, corners with three AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.32 Å) Cu–S bond lengths. In the eighth Cu1+ site, Cu1+ 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 AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.40 Å. In the ninth Cu1+ site, Cu1+ 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 AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) Cu–S bond lengths. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. In the thirteenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with ten 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 fourteenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. In the fifteenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, corners with three AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.31 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All As–S bond lengths are 2.31 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) As–S bond lengths. In the third As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) As–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to one V5+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with nine SCu3As tetrahedra and edges with three SVCu4 trigonal bipyramids. In the second S2- site, S2- is bonded to one V5+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with nine SCu3Sn tetrahedra and edges with three 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 nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form SCu3Sn tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form SCu3Sn tetrahedra that share corners with nine SCu3Sn tetrahedra and corners with three SVCu4 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form SCu3Sn tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the ninth S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form SCu3Sn tetrahedra that share corners with nine SCu3Sn tetrahedra and corners with three SVCu4 trigonal bipyramids. In the tenth S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3Sn tetrahedra and corners with three SVCu4 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3As tetrahedra and corners with three SVCu4 trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine SCu3Sn tetrahedra and corners with three SVCu4 trigonal bipyramids. In the fifteenth S2- site, S2- is bonded to one V5+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with nine SCu3As tetrahedra and edges with three SVCu4 trigonal bipyramids. In the sixteenth S2- site, S2- is bonded to one V5+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with nine SCu3As tetrahedra and edges with three SVCu4 trigonal bipyramids.