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.

V4Cu3S8晶体属于单斜晶系（monoclinic），空间群（space group）为Cm。该结构为三维结构。体系中存在3个不等价的平均氧化态为+3.25的钒离子（V+3.25+）位点。在第一个V+3.25+位点中，V+3.25+与6个二价硫离子（S2-）成键，形成共边VS6八面体，其V–S键长分布范围为2.34~2.44 Å。在第二个V+3.25+位点中，V+3.25+与6个S2-成键，形成畸变共边VS6八面体，V–S键长分布范围为2.28~2.53 Å。在第三个V+3.25+位点中，V+3.25+与6个S2-成键，形成畸变共边VS6八面体，V–S键长分布范围为2.28~2.52 Å。

体系中存在2个不等价的一价铜离子（Cu1+）位点。在第一个Cu1+位点中，Cu1+以矩形跷跷板型配位几何与4个S2-成键，Cu–S键长分布范围为2.21~2.36 Å。在第二个Cu1+位点中，Cu1+以矩形跷跷板型配位几何与4个S2-成键，Cu–S键长分布范围为2.21~2.37 Å。

体系中存在6个不等价的S2-位点。在第一个S2-位点中，S2-与3个V+3.25+和1个Cu1+离子成键，形成畸变共顶角SV3Cu三角锥配位多面体。在第二个S2-位点中，S2-为5配位构型，分别与3个V+3.25+和2个Cu1+离子成键。在第三个S2-位点中，S2-与3个V+3.25+和1个Cu1+离子成键，形成畸变共顶角SV3Cu三角锥配位多面体。在第四个S2-位点中，S2-为6配位构型，分别与3个V+3.25+和3个Cu1+离子成键。在第五个S2-位点中，S2-为3配位构型，仅与3个V+3.25+离子成键。在第六个S2-位点中，S2-为5配位构型，分别与3个V+3.25+和2个等价的Cu1+离子成键。