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Title: Materials Data on BaSr2UO6 by Materials Project

Abstract

BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.64–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, 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 29–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.53 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.09 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 29–38°. There are a spread of U–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+,more » two Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+, two Sr2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227809
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; BaSr2UO6; Ba-O-Sr-U
OSTI Identifier:
1732447
DOI:
https://doi.org/10.17188/1732447

Citation Formats

The Materials Project. Materials Data on BaSr2UO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732447.
The Materials Project. Materials Data on BaSr2UO6 by Materials Project. United States. doi:https://doi.org/10.17188/1732447
The Materials Project. 2019. "Materials Data on BaSr2UO6 by Materials Project". United States. doi:https://doi.org/10.17188/1732447. https://www.osti.gov/servlets/purl/1732447. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1732447,
title = {Materials Data on BaSr2UO6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.64–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, 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 29–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.53 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.09 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 29–38°. There are a spread of U–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+, two Sr2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.},
doi = {10.17188/1732447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}