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Title: Materials Data on NaUHOF5 by Materials Project

Abstract

NaUHOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to two O2- and four F1- atoms to form distorted edge-sharing NaO2F4 octahedra. There are one shorter (2.32 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.60 Å. U5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.09–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one U5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U5+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometrymore » to one Na1+ and two equivalent U5+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms.« less

Publication Date:
Other Number(s):
mp-720703
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; NaUHOF5; F-H-Na-O-U
OSTI Identifier:
1287216
DOI:
10.17188/1287216

Citation Formats

The Materials Project. Materials Data on NaUHOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287216.
The Materials Project. Materials Data on NaUHOF5 by Materials Project. United States. doi:10.17188/1287216.
The Materials Project. 2020. "Materials Data on NaUHOF5 by Materials Project". United States. doi:10.17188/1287216. https://www.osti.gov/servlets/purl/1287216. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287216,
title = {Materials Data on NaUHOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaUHOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to two O2- and four F1- atoms to form distorted edge-sharing NaO2F4 octahedra. There are one shorter (2.32 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.60 Å. U5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.09–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one U5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U5+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U5+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms.},
doi = {10.17188/1287216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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