Materials Data on Fe2RhS4 by Materials Project

Fe2RhS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.17 Å) and two longer (2.21 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent RhS6 octahedra. There are two shorter (2.27 Å) and four longer (2.30 Å) Fe–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent RhS6 octahedra, and edges with four equivalent FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.50+ and two equivalent Rh3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Rh3+ atom.