Materials Data on Fe by Materials Project
Fe is beta Plutonium-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.62 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.25–2.66 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to fourteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.81 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Fe atoms. The Fe–Fe bond length is 2.41 Å.
- 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:
- 1665525
- Report Number(s):
- mp-1194030
- Country of Publication:
- United States
- Language:
- English
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