U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr2Al by Materials Project
Abstract
Zr2Al 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 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are two shorter (2.98 Å) and six longer (3.20 Å) Zr–Zr bond lengths. All Zr–Al bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.98 Å) Zr–Al bond lengths. Al is bonded in a 5-coordinate geometry to eleven Zr atoms.
- Publication Date:
- Other Number(s):
- mp-2557
- 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-Zr; Zr2Al; crystal structure
- OSTI Identifier:
- 1200766
- DOI:
- https://doi.org/10.17188/1200766
Citation Formats
Materials Data on Zr2Al by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200766.
Materials Data on Zr2Al by Materials Project. United States. doi:https://doi.org/10.17188/1200766
2020.
"Materials Data on Zr2Al by Materials Project". United States. doi:https://doi.org/10.17188/1200766. https://www.osti.gov/servlets/purl/1200766. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1200766,
title = {Materials Data on Zr2Al by Materials Project},
abstractNote = {Zr2Al 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 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are two shorter (2.98 Å) and six longer (3.20 Å) Zr–Zr bond lengths. All Zr–Al bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.98 Å) Zr–Al bond lengths. Al is bonded in a 5-coordinate geometry to eleven Zr atoms.},
doi = {10.17188/1200766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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