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Title: Materials Data on Li2UCl6 by Materials Project

Abstract

Li2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six UCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–Cl bond distances ranging from 2.60–2.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All U–Cl bond lengths are 2.64 Å. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the third Cl1- site,more » Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.« less

Publication Date:
Other Number(s):
mp-676749
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; Li2UCl6; Cl-Li-U
OSTI Identifier:
1283156
DOI:
https://doi.org/10.17188/1283156

Citation Formats

The Materials Project. Materials Data on Li2UCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283156.
The Materials Project. Materials Data on Li2UCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1283156
The Materials Project. 2020. "Materials Data on Li2UCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1283156. https://www.osti.gov/servlets/purl/1283156. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283156,
title = {Materials Data on Li2UCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six UCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–Cl bond distances ranging from 2.60–2.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All U–Cl bond lengths are 2.64 Å. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.},
doi = {10.17188/1283156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}