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Title: Materials Data on BaU2Se5 by Materials Project

Abstract

BaU2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.15 Å. In the second U4+ site, U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.85–3.02 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3more » trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195370
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; BaU2Se5; Ba-Se-U
OSTI Identifier:
1708152
DOI:
https://doi.org/10.17188/1708152

Citation Formats

The Materials Project. Materials Data on BaU2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708152.
The Materials Project. Materials Data on BaU2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1708152
The Materials Project. 2020. "Materials Data on BaU2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1708152. https://www.osti.gov/servlets/purl/1708152. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708152,
title = {Materials Data on BaU2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaU2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.15 Å. In the second U4+ site, U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.85–3.02 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.},
doi = {10.17188/1708152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}