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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1282349
- Report Number(s):
- mp-673174
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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