Materials Data on GaFe7N2 by Materials Project

Abstract

Fe7GaN2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with six equivalent GaFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Fe–Fe bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a linear geometry to two equivalent Fe, two equivalent Ga, and two equivalent N atoms. Both Fe–Ga bond lengths are 2.62 Å. Both Fe–N bond lengths are 1.85 Å. Ga is bonded to twelve equivalent Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent GaFe12 cuboctahedra, faces with six equivalent FeFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra, faces with four equivalent FeFe12 cuboctahedra, and faces with four equivalent GaFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.