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Title: Materials Data on Na4UO5 by Materials Project

Abstract

Na4UO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.04 Å) and two longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent U6+ atoms to form corner-sharing ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one U6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-5327
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na4UO5; Na-O-U
OSTI Identifier:
1263465
DOI:
https://doi.org/10.17188/1263465

Citation Formats

The Materials Project. Materials Data on Na4UO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263465.
The Materials Project. Materials Data on Na4UO5 by Materials Project. United States. doi:https://doi.org/10.17188/1263465
The Materials Project. 2020. "Materials Data on Na4UO5 by Materials Project". United States. doi:https://doi.org/10.17188/1263465. https://www.osti.gov/servlets/purl/1263465. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1263465,
title = {Materials Data on Na4UO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4UO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.04 Å) and two longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent U6+ atoms to form corner-sharing ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one U6+ atom.},
doi = {10.17188/1263465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}