Materials Data on FeCoS2 by Materials Project

Abstract

CoFeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent CoS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.30 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent CoS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Co–S bond lengths are 2.33 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Co2+ atoms.