Materials Data on VCu13Sn(AsS8)2 by Materials Project

Abstract

VCu13Sn(AsS8)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with four CuS4 tetrahedra and edges with six CuS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.24 Å) V–S bond lengths. There are thirteen 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 VS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.41 Å. In the second 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 2.26–2.42 Å. In the third 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 (2.42 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, 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 2.26–2.42 Å. In the fifth 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 three shorter (2.33 Å) and one longer (2.34 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 SnS4 tetrahedra, a cornercorner with one AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.33 Å) Cu–S bond lengths. In the seventh 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 eighth 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 ninth 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 one shorter (2.29 Å) and three longer (2.33 Å) Cu–S bond lengths. 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 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 2.27–2.31 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent 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 2.27–2.31 Å. In the thirteenth 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 2.28–2.32 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Sn–S bond lengths. There are two 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. There are a spread of As–S bond distances ranging from 2.29–2.31 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 a spread of As–S bond distances ranging from 2.29–2.31 Å. There are sixteen inequivalent S2- sites. In the first 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 second 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 third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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.