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Title: Materials Data on Na2UF6 by Materials Project

Abstract

Na2UF6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are three shorter (2.31 Å) and three longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.58 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.38 Å) and three longer (2.41 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.53 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.43 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.44 Å. There aremore » four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U trigonal pyramids that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with four FNa2U2 tetrahedra, and edges with two equivalent FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U tetrahedra that share corners with fourteen FNa2U2 tetrahedra, corners with three equivalent FNa3U trigonal pyramids, edges with three FNa2U2 tetrahedra, and edges with three equivalent FNa3U trigonal pyramids. In the third F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with five FNa2U2 tetrahedra, and an edgeedge with one FNa3U trigonal pyramid. In the fourth F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with eleven FNa2U2 tetrahedra, corners with six equivalent FNa3U trigonal pyramids, and edges with six FNa2U2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-558572
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2UF6; F-Na-U
OSTI Identifier:
1270398
DOI:
https://doi.org/10.17188/1270398

Citation Formats

The Materials Project. Materials Data on Na2UF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270398.
The Materials Project. Materials Data on Na2UF6 by Materials Project. United States. doi:https://doi.org/10.17188/1270398
The Materials Project. 2020. "Materials Data on Na2UF6 by Materials Project". United States. doi:https://doi.org/10.17188/1270398. https://www.osti.gov/servlets/purl/1270398. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270398,
title = {Materials Data on Na2UF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2UF6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are three shorter (2.31 Å) and three longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.58 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.38 Å) and three longer (2.41 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.53 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.43 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U trigonal pyramids that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with four FNa2U2 tetrahedra, and edges with two equivalent FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U tetrahedra that share corners with fourteen FNa2U2 tetrahedra, corners with three equivalent FNa3U trigonal pyramids, edges with three FNa2U2 tetrahedra, and edges with three equivalent FNa3U trigonal pyramids. In the third F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with five FNa2U2 tetrahedra, and an edgeedge with one FNa3U trigonal pyramid. In the fourth F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with eleven FNa2U2 tetrahedra, corners with six equivalent FNa3U trigonal pyramids, and edges with six FNa2U2 tetrahedra.},
doi = {10.17188/1270398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}