Materials Data on V2FeS4 by Materials Project
FeV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–S bond distances ranging from 2.29–2.52 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.30 Å) and four longer (2.35 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Fe3+ atom.