Materials Data on CrGaFe2 by Materials Project

Abstract

Fe2CrGa crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to two equivalent Fe and two equivalent Ga atoms. Both Cr–Fe bond lengths are 2.45 Å. Both Cr–Ga bond lengths are 2.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to six Fe and two equivalent Ga atoms. There are two shorter (2.46 Å) and four longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Fe atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Cr, two equivalent Fe, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å.