Materials Data on CoNiSe2 by Materials Project

CoNiSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with six equivalent CoSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Se bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Se bond lengths are 2.51 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Co2+ and three equivalent Ni2+ atoms.