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Title: Materials Data on BaH2O3 by Materials Project

Abstract

BaH2O3 crystallizes in the monoclinic P2_1/m 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 2.71–3.00 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba atoms. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-642649
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; BaH2O3; Ba-H-O
OSTI Identifier:
1280138
DOI:
10.17188/1280138

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280138.
Persson, Kristin, & Project, Materials. Materials Data on BaH2O3 by Materials Project. United States. doi:10.17188/1280138.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH2O3 by Materials Project". United States. doi:10.17188/1280138. https://www.osti.gov/servlets/purl/1280138. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280138,
title = {Materials Data on BaH2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaH2O3 crystallizes in the monoclinic P2_1/m 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 2.71–3.00 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba atoms. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom.},
doi = {10.17188/1280138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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