Materials Data on Cr2FeS4 by Materials Project

Abstract

FeCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–S bond distances ranging from 2.23–2.46 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.27 Å) and four longer (2.33 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Fe2+ atoms.