Materials Data on CrFe3As2 by Materials Project

Abstract

CrFe3As2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cr is bonded to eight Fe and four equivalent As atoms to form CrFe8As4 cuboctahedra that share corners with four equivalent CrFe8As4 cuboctahedra, faces with four equivalent CrFe8As4 cuboctahedra, and faces with four equivalent FeCr4Fe4As4 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.69 Å) Cr–Fe bond lengths. All Cr–As bond lengths are 2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Cr, four equivalent Fe, and four equivalent As atoms to form distorted FeCr4Fe4As4 cuboctahedra that share corners with four equivalent FeCr4Fe4As4 cuboctahedra, faces with four equivalent CrFe8As4 cuboctahedra, and faces with four equivalent FeCr4Fe4As4 cuboctahedra. All Fe–Fe bond lengths are 2.69 Å. All Fe–As bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to two equivalent Cr, two equivalent Fe, and five equivalent As atoms. There are one shorter (2.44 Å) and four longer (2.61 Å) Fe–As bond lengths. As is bonded in a 9-coordinate geometry to two equivalent Cr and seven Fe atoms.