Materials Data on Mg(VS2)4 by Materials Project

Abstract

Mg(VS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.