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Title: Materials Data on Na2U2O7 by Materials Project

Abstract

Na2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.75 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.82 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.90–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded to threemore » Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fourth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms.« less

Publication Date:
Other Number(s):
mp-1221282
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; Na2U2O7; Na-O-U
OSTI Identifier:
1729042
DOI:
https://doi.org/10.17188/1729042

Citation Formats

The Materials Project. Materials Data on Na2U2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729042.
The Materials Project. Materials Data on Na2U2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1729042
The Materials Project. 2020. "Materials Data on Na2U2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1729042. https://www.osti.gov/servlets/purl/1729042. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729042,
title = {Materials Data on Na2U2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.75 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.82 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.90–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fourth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms.},
doi = {10.17188/1729042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}