Materials Data on V3FeS6 by Materials Project
V3FeS6 is Corundum-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with three equivalent FeS6 octahedra, edges with six VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.35 Å) and three longer (2.38 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–S bond lengths are 2.36 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve VS6 octahedra and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Fe–S bond lengths are 2.28 Å. S2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Fe3+ atom.