Materials Data on V(MoS2)2 by Materials Project

Abstract

VMo2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are four shorter (2.43 Å) and two longer (2.44 Å) V–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V4+ and three equivalent Mo2+ atoms.