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

Title: Materials Data on Ba3UO6 by Materials Project

Abstract

Ba3UO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one U6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1206273
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; Ba3UO6; Ba-O-U
OSTI Identifier:
1688233
DOI:
https://doi.org/10.17188/1688233

Citation Formats

The Materials Project. Materials Data on Ba3UO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688233.
The Materials Project. Materials Data on Ba3UO6 by Materials Project. United States. doi:https://doi.org/10.17188/1688233
The Materials Project. 2020. "Materials Data on Ba3UO6 by Materials Project". United States. doi:https://doi.org/10.17188/1688233. https://www.osti.gov/servlets/purl/1688233. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688233,
title = {Materials Data on Ba3UO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3UO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one U6+ atom.},
doi = {10.17188/1688233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}