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Title: Materials Data on Ba(H8O5)2 by Materials Project

Abstract

Ba(H8O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.85 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 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 (1.63 Å) H–O bond length. In the sixth H site, H ismore » bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626268
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(H8O5)2; Ba-H-O
OSTI Identifier:
1278620
DOI:
10.17188/1278620

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(H8O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278620.
Persson, Kristin, & Project, Materials. Materials Data on Ba(H8O5)2 by Materials Project. United States. doi:10.17188/1278620.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(H8O5)2 by Materials Project". United States. doi:10.17188/1278620. https://www.osti.gov/servlets/purl/1278620. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278620,
title = {Materials Data on Ba(H8O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba(H8O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.85 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 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 (1.63 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms.},
doi = {10.17188/1278620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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