Materials Data on FeCoSe2 by Materials Project

Abstract

CoFeSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with six equivalent FeSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Fe–Se bond lengths are 2.44 Å. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with six equivalent CoSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.45 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Co2+ atoms.