Materials Data on CrNiSb2 by Materials Project

Abstract

CrNiSb2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Sb+2.50- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–Sb bond lengths are 2.75 Å. Ni2+ is bonded to six equivalent Sb+2.50- atoms to form NiSb6 octahedra that share corners with twelve equivalent CrSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent CrSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.64 Å. Sb+2.50- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ni2+ atoms.