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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1182786
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; CsLi2(HO)3; Cs-H-Li-O
OSTI Identifier:
1685766
DOI:
https://doi.org/10.17188/1685766

Citation Formats

The Materials Project. Materials Data on CsLi2(HO)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685766.
The Materials Project. Materials Data on CsLi2(HO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685766
The Materials Project. 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:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685766,
title = {Materials Data on CsLi2(HO)3 by Materials Project},
author = {The 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}
}