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Title: Materials Data on Li4UF8 by Materials Project

Abstract

Li4UF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.20–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one U4+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one U4+ atom. In the fourth F1- site,more » F1- is bonded to three Li1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FLi3U trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one U4+ atom.« less

Publication Date:
Other Number(s):
mp-14169
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; Li4UF8; F-Li-U
OSTI Identifier:
1190194
DOI:
https://doi.org/10.17188/1190194

Citation Formats

The Materials Project. Materials Data on Li4UF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190194.
The Materials Project. Materials Data on Li4UF8 by Materials Project. United States. doi:https://doi.org/10.17188/1190194
The Materials Project. 2020. "Materials Data on Li4UF8 by Materials Project". United States. doi:https://doi.org/10.17188/1190194. https://www.osti.gov/servlets/purl/1190194. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1190194,
title = {Materials Data on Li4UF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4UF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.20–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one U4+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FLi3U trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one U4+ atom.},
doi = {10.17188/1190194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}