Materials Data on Fe3Rh3S8 by Materials Project

Fe3Rh3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are one shorter (2.09 Å) and three longer (2.14 Å) Fe–S bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Fe–S bond lengths are 2.31 Å. Rh3+ is bonded to six S2- atoms to form RhS6 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 (2.39 Å) and four longer (2.40 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 one Fe+2.33+ and three equivalent Rh3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe+2.33+ and two equivalent Rh3+ atoms.