Materials Data on CrFe3Sb4 by Materials Project

Abstract

CrFe3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent FeSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent FeSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–Sb bond lengths are 2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.64 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb3- atoms to form FeSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent FeSb6 octahedra, edges with six equivalent FeSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.60 Å) and three longer (2.62 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Fe3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe3+ atoms.