U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3U6AlF30 by Materials Project
Abstract
Na3U6AlF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent AlF6 octahedra. There are six shorter (2.63 Å) and six longer (2.65 Å) Na–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.46 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Al–F bond lengths are 1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and twomore »
- Publication Date:
- Other Number(s):
- mp-1194950
- 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-F-Na-U; Na3U6AlF30; crystal structure
- OSTI Identifier:
- 1740421
- DOI:
- https://doi.org/10.17188/1740421
Citation Formats
Materials Data on Na3U6AlF30 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740421.
Materials Data on Na3U6AlF30 by Materials Project. United States. doi:https://doi.org/10.17188/1740421
2020.
"Materials Data on Na3U6AlF30 by Materials Project". United States. doi:https://doi.org/10.17188/1740421. https://www.osti.gov/servlets/purl/1740421. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1740421,
title = {Materials Data on Na3U6AlF30 by Materials Project},
abstractNote = {Na3U6AlF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent AlF6 octahedra. There are six shorter (2.63 Å) and six longer (2.65 Å) Na–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.46 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Al–F bond lengths are 1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one U4+, and one Al3+ atom.},
doi = {10.17188/1740421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}