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

Title: Materials Data on UH2C(OF)3 by Materials Project

Abstract

UCH2(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of U–O bond distances ranging from 2.45–2.47 Å. There are a spread of U–F bond distances ranging from 2.26–2.48 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. There are three inequivalent F1- sites.more » In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent U3+ atoms.« less

Publication Date:
Other Number(s):
mp-1200440
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; UH2C(OF)3; C-F-H-O-U
OSTI Identifier:
1652257
DOI:
https://doi.org/10.17188/1652257

Citation Formats

The Materials Project. Materials Data on UH2C(OF)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652257.
The Materials Project. Materials Data on UH2C(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652257
The Materials Project. 2019. "Materials Data on UH2C(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652257. https://www.osti.gov/servlets/purl/1652257. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652257,
title = {Materials Data on UH2C(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {UCH2(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of U–O bond distances ranging from 2.45–2.47 Å. There are a spread of U–F bond distances ranging from 2.26–2.48 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent U3+ atoms.},
doi = {10.17188/1652257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}