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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1194950
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3U6AlF30; Al-F-Na-U
OSTI Identifier:
1740421
DOI:
https://doi.org/10.17188/1740421

Citation Formats

The Materials Project. Materials Data on Na3U6AlF30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740421.
The Materials Project. Materials Data on Na3U6AlF30 by Materials Project. United States. doi:https://doi.org/10.17188/1740421
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1740421,
title = {Materials Data on Na3U6AlF30 by Materials Project},
author = {The 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}
}