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Title: Materials Data on Ba(HO2)2 by Materials Project

Abstract

Ba(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 2.99 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. There are two 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 (1.14 Å) and one longer (1.32 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 (1.07 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. 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 distorted single-bond geometry to three equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one Hmore » atom.« less

Publication Date:
Other Number(s):
mp-625873
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(HO2)2; Ba-H-O
OSTI Identifier:
1278503
DOI:
https://doi.org/10.17188/1278503

Citation Formats

The Materials Project. Materials Data on Ba(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278503.
The Materials Project. Materials Data on Ba(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278503
The Materials Project. 2020. "Materials Data on Ba(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278503. https://www.osti.gov/servlets/purl/1278503. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278503,
title = {Materials Data on Ba(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 2.99 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. There are two 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 (1.14 Å) and one longer (1.32 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 (1.07 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. 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 distorted single-bond geometry to three equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom.},
doi = {10.17188/1278503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}