Title: Materials Data on Ba4USe6 by Materials Project

Abstract

Ba4USe6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.42–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ba–Se bond lengths are 3.27 Å. U4+ is bonded in an octahedral geometry to six equivalent Se2- atoms. All U–Se bond lengths are 2.85 Å. Se2- is bonded to five Ba2+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5U octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

Publication Date:
Other Number(s):
mp-1190418
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ba-Se-U; Ba4USe6; crystal structure
OSTI Identifier:
1677282
DOI:
https://doi.org/10.17188/1677282

Citation Formats

Materials Data on Ba4USe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677282.
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Materials Data on Ba4USe6 by Materials Project. United States. doi:https://doi.org/10.17188/1677282
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2020. "Materials Data on Ba4USe6 by Materials Project". United States. doi:https://doi.org/10.17188/1677282. https://www.osti.gov/servlets/purl/1677282. Pub date:Sat May 02 20:00:00 EDT 2020
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@article{osti_1677282,
title = {Materials Data on Ba4USe6 by Materials Project},
abstractNote = {Ba4USe6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.42–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ba–Se bond lengths are 3.27 Å. U4+ is bonded in an octahedral geometry to six equivalent Se2- atoms. All U–Se bond lengths are 2.85 Å. Se2- is bonded to five Ba2+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5U octahedra. The corner-sharing octahedra tilt angles range from 0–67°.},
doi = {10.17188/1677282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1677282
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