Materials Data on CrFeS2 by Materials Project

Abstract

CrFeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.36 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–S bond lengths are 2.28 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Cr2+ and three equivalent Fe2+ atoms.