Materials Data on V7(CuS6)2 by Materials Project

Abstract

V7(CuS6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.14+ sites. In the first V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share a cornercorner with one VS6 octahedra, corners with five equivalent CuS6 octahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.32–2.49 Å. In the second V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four equivalent CuS6 octahedra, edges with six VS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the third V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent VS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six VS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve VS6 octahedra, edges with two equivalent CuS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.38–2.45 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve VS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–S bond distances ranging from 2.40–2.50 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three V+3.14+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V+3.14+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+3.14+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four V+3.14+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four V+3.14+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.14+ and two equivalent Cu1+ atoms.