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Title: Materials Data on LiUF5 by Materials Project

Abstract

LiUF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-27403
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; LiUF5; F-Li-U
OSTI Identifier:
1201622
DOI:
10.17188/1201622

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiUF5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1201622.
Persson, Kristin, & Project, Materials. Materials Data on LiUF5 by Materials Project. United States. doi:10.17188/1201622.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on LiUF5 by Materials Project". United States. doi:10.17188/1201622. https://www.osti.gov/servlets/purl/1201622. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1201622,
title = {Materials Data on LiUF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiUF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms.},
doi = {10.17188/1201622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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