Materials Data on V2MoS4 by Materials Project

Abstract

MoV2S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two V3+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V3+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V3+ and one Mo2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Mo2+ atoms.