U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrFe2 by Materials Project
Abstract
ZrFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.91 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.92 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Fe–Femore »
- Publication Date:
- Other Number(s):
- mp-1190681
- 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-Zr; ZrFe2; crystal structure
- OSTI Identifier:
- 1698844
- DOI:
- https://doi.org/10.17188/1698844
Citation Formats
Materials Data on ZrFe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698844.
Materials Data on ZrFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1698844
2020.
"Materials Data on ZrFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1698844. https://www.osti.gov/servlets/purl/1698844. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1698844,
title = {Materials Data on ZrFe2 by Materials Project},
abstractNote = {ZrFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.91 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.92 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Fe–Fe bond lengths.},
doi = {10.17188/1698844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}