Materials Data on Li3(VS2)4 by Materials Project

Abstract

Li3(VS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.39 Å) and three longer (2.43 Å) Li–S bond lengths. 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 2.32–2.46 Å. In the second 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 2.29–2.56 Å. In the third 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 2.30–2.56 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three V+3.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.25+ atoms. In the third S2- site, S2- is bonded to one Li1+ and three V+3.25+ atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three V+3.25+ atoms. In the fifth S2- site, S2- is bonded to one Li1+ and three V+3.25+ atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms.