U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsLi2(HO)3 by Materials Project
Abstract
CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to six H1+ and one O2- atom. There are a spread of Cs–H bond distances ranging from 2.98–3.18 Å. The Cs–O bond length is 3.08 Å. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-1182786
- 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; crystal structure; Cs-H-Li-O; CsLi2(HO)3
- OSTI Identifier:
- 1685766
- DOI:
- https://doi.org/10.17188/1685766
Citation Formats
Materials Data on CsLi2(HO)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1685766.
Materials Data on CsLi2(HO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685766
2019.
"Materials Data on CsLi2(HO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685766. https://www.osti.gov/servlets/purl/1685766. Pub date:Thu Jan 10 19:00:00 EST 2019
@article{osti_1685766,
title = {Materials Data on CsLi2(HO)3 by Materials Project},
abstractNote = {CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to six H1+ and one O2- atom. There are a spread of Cs–H bond distances ranging from 2.98–3.18 Å. The Cs–O bond length is 3.08 Å. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Li1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one H1+ atom.},
doi = {10.17188/1685766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}