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Title: Materials Data on Na3U2O10F7 by Materials Project

Abstract

Na3U2O6F7(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na3U2O6F7 framework. In the Na3U2O6F7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent O and three F atoms. There are one shorter (2.48 Å) and one longer (2.72 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.14–2.21 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.18 Å) and two longer (2.34 Å) Na–F bond lengths. U is bonded to two O and five F atoms to form a mixture of distorted edge and corner-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.81 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.27–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the thirdmore » O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. There are four inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent U atoms. In the second F site, F is bonded in a trigonal planar geometry to two Na and one U atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one U atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one Na and two equivalent U atoms.« less

Publication Date:
Other Number(s):
mp-1191243
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; Na3U2O10F7; F-Na-O-U
OSTI Identifier:
1655932
DOI:
https://doi.org/10.17188/1655932

Citation Formats

The Materials Project. Materials Data on Na3U2O10F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655932.
The Materials Project. Materials Data on Na3U2O10F7 by Materials Project. United States. doi:https://doi.org/10.17188/1655932
The Materials Project. 2020. "Materials Data on Na3U2O10F7 by Materials Project". United States. doi:https://doi.org/10.17188/1655932. https://www.osti.gov/servlets/purl/1655932. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655932,
title = {Materials Data on Na3U2O10F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3U2O6F7(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na3U2O6F7 framework. In the Na3U2O6F7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent O and three F atoms. There are one shorter (2.48 Å) and one longer (2.72 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.14–2.21 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.18 Å) and two longer (2.34 Å) Na–F bond lengths. U is bonded to two O and five F atoms to form a mixture of distorted edge and corner-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.81 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.27–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. There are four inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent U atoms. In the second F site, F is bonded in a trigonal planar geometry to two Na and one U atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one U atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one Na and two equivalent U atoms.},
doi = {10.17188/1655932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}