Materials Data on V4Cu3S8 by Materials Project

V4Cu3S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.44 Å. In the second V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.53 Å. In the third V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.52 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two Cu1+ atoms. In the third S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three V+3.25+ and three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two equivalent Cu1+ atoms.