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Title: Materials Data on Ba(BH)12 by Materials Project

Abstract

BaB12H12 is Magnesium structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two BaB12H12 clusters. Ba2+ is bonded in a distorted cuboctahedral geometry to twelve H+0.83+ atoms. There are a spread of Ba–H bond distances ranging from 2.77–3.02 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the fourth B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bondmore » geometry to one Ba2+ and one B1- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom.« less

Publication Date:
Other Number(s):
mp-1203559
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(BH)12; B-Ba-H
OSTI Identifier:
1741686
DOI:
https://doi.org/10.17188/1741686

Citation Formats

The Materials Project. Materials Data on Ba(BH)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741686.
The Materials Project. Materials Data on Ba(BH)12 by Materials Project. United States. doi:https://doi.org/10.17188/1741686
The Materials Project. 2020. "Materials Data on Ba(BH)12 by Materials Project". United States. doi:https://doi.org/10.17188/1741686. https://www.osti.gov/servlets/purl/1741686. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1741686,
title = {Materials Data on Ba(BH)12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaB12H12 is Magnesium structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two BaB12H12 clusters. Ba2+ is bonded in a distorted cuboctahedral geometry to twelve H+0.83+ atoms. There are a spread of Ba–H bond distances ranging from 2.77–3.02 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the fourth B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom.},
doi = {10.17188/1741686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}