U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(HO)2 by Materials Project
Abstract
Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-627029
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba(HO)2; Ba-H-O
- OSTI Identifier:
- 1278858
- DOI:
- https://doi.org/10.17188/1278858
Citation Formats
The Materials Project. Materials Data on Ba(HO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278858.
The Materials Project. Materials Data on Ba(HO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278858
The Materials Project. 2020.
"Materials Data on Ba(HO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278858. https://www.osti.gov/servlets/purl/1278858. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278858,
title = {Materials Data on Ba(HO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.},
doi = {10.17188/1278858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}