Materials Data on CrFeAs by Materials Project

Abstract

CrFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.50 Å) and four longer (2.60 Å) Cr–As bond lengths. Fe is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.33 Å) and two longer (2.37 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a distorted q6 geometry to three equivalent Cr and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Fe atoms.