skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsLiH4SO5 by Materials Project

Abstract

CsLiH4SO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Cs–H bond lengths are 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.14–3.35 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2-more » is bonded in a bent 120 degrees geometry to one Cs1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-755891
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; CsLiH4SO5; Cs-H-Li-O-S
OSTI Identifier:
1290257
DOI:
10.17188/1290257

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsLiH4SO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290257.
Persson, Kristin, & Project, Materials. Materials Data on CsLiH4SO5 by Materials Project. United States. doi:10.17188/1290257.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsLiH4SO5 by Materials Project". United States. doi:10.17188/1290257. https://www.osti.gov/servlets/purl/1290257. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1290257,
title = {Materials Data on CsLiH4SO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsLiH4SO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Cs–H bond lengths are 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.14–3.35 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom.},
doi = {10.17188/1290257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: