U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbFe2 by Materials Project
Abstract
Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–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 Nb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Fe–Fe bond lengths.
- Publication Date:
- Other Number(s):
- mp-568901
- 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; Fe-Nb; NbFe2; crystal structure
- OSTI Identifier:
- 1274796
- DOI:
- https://doi.org/10.17188/1274796
Citation Formats
Materials Data on NbFe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274796.
Materials Data on NbFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1274796
2020.
"Materials Data on NbFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1274796. https://www.osti.gov/servlets/purl/1274796. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274796,
title = {Materials Data on NbFe2 by Materials Project},
abstractNote = {Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–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 Nb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Fe–Fe bond lengths.},
doi = {10.17188/1274796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}