Materials Data on V(Mo3Se4)2 by Materials Project

Abstract

V(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of V–Se bond distances ranging from 2.56–3.12 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms.