Materials Data on V3NiS6 by Materials Project

Abstract

V3NiS6 is Corundum-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.36 Å. In the second V+3.33+ site, V+3.33+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with three equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.34 Å) and three longer (2.41 Å) V–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve VS6 octahedra and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Ni–S bond lengths are 2.35 Å. S2- is bonded in a rectangular see-saw-like geometry to three V+3.33+ and one Ni2+ atom.