Materials Data on CrFeAs4 by Materials Project

Abstract

CrFeAs4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr3+ is bonded to six As+1.50- atoms to form CrAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.49 Å) and two longer (2.50 Å) Cr–As bond lengths. Fe3+ is bonded to six As+1.50- atoms to form FeAs6 octahedra that share corners with eight equivalent CrAs6 octahedra and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–As bond lengths. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 4-coordinate geometry to one Cr3+ and two equivalent Fe3+ atoms. In the second As+1.50- site, As+1.50- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and one Fe3+ atom.