Materials Data on V(FeS2)2 by Materials Project

Abstract

Fe2VS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–S bond distances ranging from 2.25–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent FeS6 octahedra, edges with two equivalent FeS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.25–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one V2+ and four Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms.