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Title: Materials Data on BaPuO3 by Materials Project

Abstract

BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505025
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaPuO3; Ba-O-Pu
OSTI Identifier:
1262209
DOI:
10.17188/1262209

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaPuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262209.
Persson, Kristin, & Project, Materials. Materials Data on BaPuO3 by Materials Project. United States. doi:10.17188/1262209.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaPuO3 by Materials Project". United States. doi:10.17188/1262209. https://www.osti.gov/servlets/purl/1262209. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262209,
title = {Materials Data on BaPuO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.},
doi = {10.17188/1262209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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