Materials Data on Ba(HO)2 by Materials Project
Abstract
Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.74–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the fifth Ba2+ site, Ba2+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-627077
- 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:
- 1278860
- DOI:
- https://doi.org/10.17188/1278860
Citation Formats
The Materials Project. Materials Data on Ba(HO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278860.
The Materials Project. Materials Data on Ba(HO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278860
The Materials Project. 2020.
"Materials Data on Ba(HO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278860. https://www.osti.gov/servlets/purl/1278860. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278860,
title = {Materials Data on Ba(HO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.74–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.57–2.89 Å. There are a spread of Ba–O bond distances ranging from 2.72–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.56–3.12 Å. There are a spread of Ba–O bond distances ranging from 2.61–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.88 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth 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. In the fourteenth 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. In the fifteenth 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 sixteenth 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom.},
doi = {10.17188/1278860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}