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Title: Materials Data on BaU(SeO4)2 by Materials Project

Abstract

BaU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one U6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fourth O2-more » site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198641
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; BaU(SeO4)2; Ba-O-Se-U
OSTI Identifier:
1749105
DOI:
https://doi.org/10.17188/1749105

Citation Formats

The Materials Project. Materials Data on BaU(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749105.
The Materials Project. Materials Data on BaU(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749105
The Materials Project. 2020. "Materials Data on BaU(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749105. https://www.osti.gov/servlets/purl/1749105. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1749105,
title = {Materials Data on BaU(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one U6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one U6+ atom.},
doi = {10.17188/1749105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}