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Title: Materials Data on UCl2O by Materials Project

Abstract

UOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. There are a spread of U–Cl bond distances ranging from 2.83–3.05 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.15 Å) and one longer (2.33 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–3.07 Å. In the third U4+ site, U4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.22 Å) and one longer (2.28 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U4+ atoms. In the third O2- site, O2- ismore » bonded to four U4+ atoms to form distorted corner-sharing OU4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two U4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three U4+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three U4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640563
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; UCl2O; Cl-O-U
OSTI Identifier:
1279948
DOI:
10.17188/1279948

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UCl2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279948.
Persson, Kristin, & Project, Materials. Materials Data on UCl2O by Materials Project. United States. doi:10.17188/1279948.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on UCl2O by Materials Project". United States. doi:10.17188/1279948. https://www.osti.gov/servlets/purl/1279948. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1279948,
title = {Materials Data on UCl2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. There are a spread of U–Cl bond distances ranging from 2.83–3.05 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.15 Å) and one longer (2.33 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–3.07 Å. In the third U4+ site, U4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.22 Å) and one longer (2.28 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U4+ atoms. In the third O2- site, O2- is bonded to four U4+ atoms to form distorted corner-sharing OU4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two U4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three U4+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three U4+ atoms.},
doi = {10.17188/1279948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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