Materials Data on CrFeS4 by Materials Project

Abstract

CrFeS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr5+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with two equivalent CrS6 octahedra. There are two shorter (2.33 Å) and four longer (2.36 Å) Cr–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are two shorter (2.04 Å) and two longer (2.15 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cr5+ and one Fe3+ atom.