Materials Data on Fe4N by Materials Project

Abstract

Fe4N crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NFe6 octahedra, edges with twelve equivalent FeFe12 cuboctahedra, faces with twelve equivalent FeFe12 cuboctahedra, and a faceface with one NFe6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent N atoms. All Fe–N bond lengths are 1.92 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with twelve equivalent FeFe12 cuboctahedra, edges with six equivalent NFe6 octahedra, and faces with two equivalent FeFe12 cuboctahedra.