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Title: Materials Data on BaO3 by Materials Project

Abstract

BaO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa3O2 trigonal bipyramids. Both O–O bond lengths are 1.81 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent O atoms. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent Ba atoms.

Publication Date:
Other Number(s):
mp-1206655
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; BaO3; Ba-O
OSTI Identifier:
1727048
DOI:
https://doi.org/10.17188/1727048

Citation Formats

The Materials Project. Materials Data on BaO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727048.
The Materials Project. Materials Data on BaO3 by Materials Project. United States. doi:https://doi.org/10.17188/1727048
The Materials Project. 2019. "Materials Data on BaO3 by Materials Project". United States. doi:https://doi.org/10.17188/1727048. https://www.osti.gov/servlets/purl/1727048. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727048,
title = {Materials Data on BaO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa3O2 trigonal bipyramids. Both O–O bond lengths are 1.81 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent O atoms. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent Ba atoms.},
doi = {10.17188/1727048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}