Materials Data on CoNiAs2 by Materials Project

Abstract

CoNiAs2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent As3- atoms to form CoAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra, edges with six equivalent CoAs6 octahedra, and faces with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–As bond lengths are 2.41 Å. Ni2+ is bonded to six equivalent As3- atoms to form NiAs6 octahedra that share corners with twelve equivalent CoAs6 octahedra, edges with six equivalent NiAs6 octahedra, and faces with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–As bond lengths are 2.46 Å. As3- is bonded in a 6-coordinate geometry to three equivalent Co4+ and three equivalent Ni2+ atoms.