U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Zn(HO)6 by Materials Project
Abstract
Ba2Zn(HO3)2(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one Ba2Zn(HO3)2 framework. In the Ba2Zn(HO3)2 framework, Ba2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.27–2.89 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.49 Å) Zn–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one H1+ atom.
- Publication Date:
- Other Number(s):
- mp-1182663
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-H-O-Zn; Ba2Zn(HO)6; crystal structure
- OSTI Identifier:
- 1704497
- DOI:
- https://doi.org/10.17188/1704497
Citation Formats
Materials Data on Ba2Zn(HO)6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1704497.
Materials Data on Ba2Zn(HO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1704497
2019.
"Materials Data on Ba2Zn(HO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1704497. https://www.osti.gov/servlets/purl/1704497. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1704497,
title = {Materials Data on Ba2Zn(HO)6 by Materials Project},
abstractNote = {Ba2Zn(HO3)2(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one Ba2Zn(HO3)2 framework. In the Ba2Zn(HO3)2 framework, Ba2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.27–2.89 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.49 Å) Zn–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one H1+ atom.},
doi = {10.17188/1704497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 10 23:00:00 EST 2019},
month = {Thu Jan 10 23:00:00 EST 2019}
}