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Title: Materials Data on Li4UO5 by Materials Project

Abstract

Li4UO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.03 Å) and two longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one U6+ atom to form a mixture of corner and edge-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing OLi4U2 octahedra. The corner-sharing octahedra tilt anglesmore » range from 0–10°.« less

Authors:
Publication Date:
Other Number(s):
mp-7714
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4UO5; Li-O-U
OSTI Identifier:
1300504
DOI:
https://doi.org/10.17188/1300504

Citation Formats

The Materials Project. Materials Data on Li4UO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300504.
The Materials Project. Materials Data on Li4UO5 by Materials Project. United States. doi:https://doi.org/10.17188/1300504
The Materials Project. 2020. "Materials Data on Li4UO5 by Materials Project". United States. doi:https://doi.org/10.17188/1300504. https://www.osti.gov/servlets/purl/1300504. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1300504,
title = {Materials Data on Li4UO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4UO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.03 Å) and two longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one U6+ atom to form a mixture of corner and edge-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing OLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.},
doi = {10.17188/1300504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}