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Title: Materials Data on CsHSO2 by Materials Project

Abstract

Cs2H2SO4S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs2H2SO4 framework. In the Cs2H2SO4 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent H1+ and six O2- atoms. There are two shorter (3.24 Å) and two longer (3.40 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.51 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S2+ atom. In the third O2- site, O2- ismore » bonded in a distorted single-bond geometry to three Cs1+ and one S2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1106125
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; CsHSO2; Cs-H-O-S
OSTI Identifier:
1682835
DOI:
https://doi.org/10.17188/1682835

Citation Formats

The Materials Project. Materials Data on CsHSO2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1682835.
The Materials Project. Materials Data on CsHSO2 by Materials Project. United States. doi:https://doi.org/10.17188/1682835
The Materials Project. 2018. "Materials Data on CsHSO2 by Materials Project". United States. doi:https://doi.org/10.17188/1682835. https://www.osti.gov/servlets/purl/1682835. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1682835,
title = {Materials Data on CsHSO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2H2SO4S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs2H2SO4 framework. In the Cs2H2SO4 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent H1+ and six O2- atoms. There are two shorter (3.24 Å) and two longer (3.40 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.51 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S2+ atom.},
doi = {10.17188/1682835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}