DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsU(OF)3 by Materials Project

Abstract

CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. U is bonded to three O and four F atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are two shorter (1.83 Å) and one longer (2.41 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.17–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a distorted water-like geometry to one Cs and one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to twomore » equivalent Cs and one U atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom.« less

Publication Date:
Other Number(s):
mp-1197993
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; CsU(OF)3; Cs-F-O-U
OSTI Identifier:
1751073
DOI:
https://doi.org/10.17188/1751073

Citation Formats

The Materials Project. Materials Data on CsU(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751073.
The Materials Project. Materials Data on CsU(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1751073
The Materials Project. 2020. "Materials Data on CsU(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1751073. https://www.osti.gov/servlets/purl/1751073. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751073,
title = {Materials Data on CsU(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. U is bonded to three O and four F atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are two shorter (1.83 Å) and one longer (2.41 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.17–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a distorted water-like geometry to one Cs and one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom.},
doi = {10.17188/1751073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}