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Title: Materials Data on LiUBO5 by Materials Project

Abstract

LiUBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one U6+, and one B3+ atom to form distorted corner-sharing OLi2UB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometrymore » to two equivalent U6+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556156
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; LiUBO5; B-Li-O-U
OSTI Identifier:
1269199
DOI:
10.17188/1269199

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiUBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269199.
Persson, Kristin, & Project, Materials. Materials Data on LiUBO5 by Materials Project. United States. doi:10.17188/1269199.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiUBO5 by Materials Project". United States. doi:10.17188/1269199. https://www.osti.gov/servlets/purl/1269199. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269199,
title = {Materials Data on LiUBO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiUBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one U6+, and one B3+ atom to form distorted corner-sharing OLi2UB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom.},
doi = {10.17188/1269199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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