Materials Data on V3(CuS2)4 by Materials Project
V3(CuS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four equivalent VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–S bond distances ranging from 2.19–2.31 Å. In the second V4+ site, V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four VS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–S bond distances ranging from 2.19–2.31 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with nine VS4 tetrahedra and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.50–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with four CuS4 tetrahedra, and edges with two VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three V4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V4+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Cu1+ atoms.