Materials Data on FeCu(RhS2)4 by Materials Project

Abstract

FeCu(RhS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.13 Å. 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, and edges with six equivalent RhS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Rh–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three equivalent Rh3+ atoms.