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Title: Materials Data on Ba(H2O3)2 by Materials Project

Abstract

Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.94 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to two H and ten O atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the fourth H site, H is bonded in amore » single-bond geometry to one Ba and one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba and two H atoms. In the eleventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625909
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; Ba(H2O3)2; Ba-H-O
OSTI Identifier:
1278508
DOI:
10.17188/1278508

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278508.
Persson, Kristin, & Project, Materials. Materials Data on Ba(H2O3)2 by Materials Project. United States. doi:10.17188/1278508.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(H2O3)2 by Materials Project". United States. doi:10.17188/1278508. https://www.osti.gov/servlets/purl/1278508. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278508,
title = {Materials Data on Ba(H2O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.94 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to two H and ten O atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one Ba and one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba and two H atoms. In the eleventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms.},
doi = {10.17188/1278508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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