Materials Data on Cr3NiSb4 by Materials Project

Abstract

Cr3NiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Sb+2.75- atoms to form a mixture of edge, corner, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Sb bond lengths are 2.74 Å. In the second Cr3+ site, Cr3+ is bonded to six Sb+2.75- atoms to form CrSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.76 Å) and three longer (2.77 Å) Cr–Sb bond lengths. Ni2+ is bonded to six equivalent Sb+2.75- 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 2.65 Å. There are two inequivalent Sb+2.75- sites. In the first Sb+2.75- site, Sb+2.75- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ni2+ atoms. In the second Sb+2.75- site, Sb+2.75- is bonded in a 6-coordinate geometry to six Cr3+ atoms.