Materials Data on Fe3W3N by Materials Project
Fe3W3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.70 Å) and two longer (2.72 Å) W–Fe bond lengths. Both W–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. All Fe–Fe bond lengths are 2.44 Å. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1202556
- Report Number(s):
- mp-28452
- Country of Publication:
- United States
- Language:
- English
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