U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaFe2 by Materials Project
Abstract
TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.
- Publication Date:
- Other Number(s):
- mp-568077
- 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; crystal structure; Fe-Ta; TaFe2
- OSTI Identifier:
- 1274236
- DOI:
- https://doi.org/10.17188/1274236
Citation Formats
Materials Data on TaFe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274236.
Materials Data on TaFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1274236
2020.
"Materials Data on TaFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1274236. https://www.osti.gov/servlets/purl/1274236. Pub date:Thu Jul 16 20:00:00 EDT 2020
@article{osti_1274236,
title = {Materials Data on TaFe2 by Materials Project},
abstractNote = {TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.},
doi = {10.17188/1274236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}