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Title: Materials Data on BaH4O3 by Materials Project

Abstract

BaH4O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaH4O3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the third O2- site,more » O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626720
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; BaH4O3; Ba-H-O
OSTI Identifier:
1278789
DOI:
10.17188/1278789

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278789.
Persson, Kristin, & Project, Materials. Materials Data on BaH4O3 by Materials Project. United States. doi:10.17188/1278789.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH4O3 by Materials Project". United States. doi:10.17188/1278789. https://www.osti.gov/servlets/purl/1278789. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1278789,
title = {Materials Data on BaH4O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaH4O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaH4O3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one H1+ atom.},
doi = {10.17188/1278789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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