Materials Data on Fe3N by Materials Project
Fe3N is Upper Bainite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first 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 second 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 third 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 fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°.
- 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:
- 1282358
- Report Number(s):
- mp-673635
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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