Materials Data on CuNiSb2 by Materials Project

Abstract

NiCuSb2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb2- atoms to form distorted NiSb6 octahedra that share corners with twelve equivalent CuSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. Cu2+ is bonded to six equivalent Sb2- atoms to form CuSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CuSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cu–Sb bond lengths are 2.75 Å. Sb2- is bonded in a 6-coordinate geometry to three equivalent Ni2+ and three equivalent Cu2+ atoms.