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Title: Materials Data on Ba2SrUO6 by Materials Project

Abstract

Ba2SrUO6 is Orthorhombic Perovskite-derived structured and 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 2.70–3.23 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sr–O bond distances ranging from 2.50–2.52 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-14552
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; Ba2SrUO6; Ba-O-Sr-U
OSTI Identifier:
1190724
DOI:
https://doi.org/10.17188/1190724

Citation Formats

The Materials Project. Materials Data on Ba2SrUO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190724.
The Materials Project. Materials Data on Ba2SrUO6 by Materials Project. United States. doi:https://doi.org/10.17188/1190724
The Materials Project. 2020. "Materials Data on Ba2SrUO6 by Materials Project". United States. doi:https://doi.org/10.17188/1190724. https://www.osti.gov/servlets/purl/1190724. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190724,
title = {Materials Data on Ba2SrUO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SrUO6 is Orthorhombic Perovskite-derived structured and 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 2.70–3.23 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sr–O bond distances ranging from 2.50–2.52 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.},
doi = {10.17188/1190724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}