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Title: Materials Data on LiU3O8 by Materials Project

Abstract

LiU3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of U–O bond distances ranging from 2.13–2.22 Å. In the second U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, edges with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. Theremore » are a spread of U–O bond distances ranging from 2.13–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent U5+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms.« less

Publication Date:
Other Number(s):
mp-760476
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; LiU3O8; Li-O-U
OSTI Identifier:
1291646
DOI:
10.17188/1291646

Citation Formats

The Materials Project. Materials Data on LiU3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291646.
The Materials Project. Materials Data on LiU3O8 by Materials Project. United States. doi:10.17188/1291646.
The Materials Project. 2020. "Materials Data on LiU3O8 by Materials Project". United States. doi:10.17188/1291646. https://www.osti.gov/servlets/purl/1291646. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1291646,
title = {Materials Data on LiU3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiU3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of U–O bond distances ranging from 2.13–2.22 Å. In the second U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, edges with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of U–O bond distances ranging from 2.13–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent U5+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms.},
doi = {10.17188/1291646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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