U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Th(Al2Fe)4 by Materials Project
Abstract
Th(FeAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Th–Fe bond lengths are 3.36 Å. There are four shorter (3.04 Å) and eight longer (3.20 Å) Th–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.55 Å) and four longer (2.67 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.72 Å.
- Publication Date:
- Other Number(s):
- mp-4703
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Fe-Th; Th(Al2Fe)4; crystal structure
- OSTI Identifier:
- 1208349
- DOI:
- https://doi.org/10.17188/1208349
Citation Formats
Materials Data on Th(Al2Fe)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208349.
Materials Data on Th(Al2Fe)4 by Materials Project. United States. doi:https://doi.org/10.17188/1208349
2020.
"Materials Data on Th(Al2Fe)4 by Materials Project". United States. doi:https://doi.org/10.17188/1208349. https://www.osti.gov/servlets/purl/1208349. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208349,
title = {Materials Data on Th(Al2Fe)4 by Materials Project},
abstractNote = {Th(FeAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Th–Fe bond lengths are 3.36 Å. There are four shorter (3.04 Å) and eight longer (3.20 Å) Th–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.55 Å) and four longer (2.67 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.72 Å.},
doi = {10.17188/1208349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}