Materials Data on Zr(Al2Fe)4 by Materials Project
Al8Fe4Zr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Zr–Fe bond lengths are 3.27 Å. There are four shorter (2.88 Å) and eight longer (3.11 Å) Zr–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.49 Å. There are four shorter (2.49 Å) and four longer (2.58 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Zr, four equivalent Fe, and five Al atoms. There are two shorter (2.69 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.64 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:
- 1721109
- Report Number(s):
- mp-1105077
- Country of Publication:
- United States
- Language:
- English
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