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Title: Materials Data on CsHS2O7 by Materials Project

Abstract

CsHS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.72 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120more » degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1190463
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; CsHS2O7; Cs-H-O-S
OSTI Identifier:
1653103
DOI:
https://doi.org/10.17188/1653103

Citation Formats

The Materials Project. Materials Data on CsHS2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653103.
The Materials Project. Materials Data on CsHS2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1653103
The Materials Project. 2019. "Materials Data on CsHS2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1653103. https://www.osti.gov/servlets/purl/1653103. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1653103,
title = {Materials Data on CsHS2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsHS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.72 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.},
doi = {10.17188/1653103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}