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Title: Materials Data on BaH2O3 by Materials Project

Abstract

BaH2O3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ba and two equivalent H atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent H atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-642653
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:
1280141
DOI:
10.17188/1280141

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280141.
Persson, Kristin, & Project, Materials. Materials Data on BaH2O3 by Materials Project. United States. doi:10.17188/1280141.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH2O3 by Materials Project". United States. doi:10.17188/1280141. https://www.osti.gov/servlets/purl/1280141. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1280141,
title = {Materials Data on BaH2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaH2O3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ba and two equivalent H atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent H atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.},
doi = {10.17188/1280141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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