Materials Data on Fe2N by Materials Project

Abstract

Fe2N is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the sixth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the seventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the eighth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.96 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the eleventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.95 Å. In the twelfth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. There are six inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the third N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. In the fourth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the fifth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the sixth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.