Materials Data on CrFeSb4 by Materials Project

Abstract

CrFeSb4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Sb+1.50- atoms to form CrSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent CrSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.70 Å) and two longer (2.71 Å) Cr–Sb bond lengths. Fe3+ is bonded to six Sb+1.50- atoms to form FeSb6 octahedra that share corners with eight equivalent CrSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.56 Å) and four longer (2.58 Å) Fe–Sb bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Fe3+ atoms. In the second Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and one Fe3+ atom.