Materials Data on Fe8N3 by Materials Project
Fe8N3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Fe–N bond length. 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 1.88–1.94 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.91 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 1.89–1.95 Å. In the seventh Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe–N bond length. In the eighth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. In the ninth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.92 Å. In the tenth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the eleventh 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 1.87–1.94 Å. In the twelfth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. There is one shorter (1.91 Å) and one longer (1.93 Å) Fe–N bond length. There are seven 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 corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. 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 48–51°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. 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 48–51°. In the seventh 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 49–51°.