Materials Data on Fe2CuRh3S8 by Materials Project

Abstract

Fe2Rh3CuS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. 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 three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent RhS6 octahedra. There are three shorter (2.27 Å) and three longer (2.33 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ 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 48–56°. There are one shorter (2.09 Å) and three longer (2.11 Å) Fe–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent RhS6 octahedra. There are a spread of Rh–S bond distances ranging from 2.36–2.41 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.23 Å) and three longer (2.27 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Rh3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to one Fe3+, two equivalent Rh3+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SFeCuRh2 tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three equivalent Rh3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Rh3+ atoms.