Materials Data on CrFeRhS4 by Materials Project

Abstract

CrFeRhS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent RhS6 octahedra. All Cr–S bond lengths are 2.41 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.28 Å) and two longer (2.29 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 CrS6 octahedra. There are four shorter (2.40 Å) and two longer (2.41 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr3+, one Fe2+, and two equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing SCrFeRh2 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Fe2+, and one Rh3+ atom.