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Title: Materials Data on H4SO5 by Materials Project

Abstract

H4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules. there are four 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.28 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry tomore » one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626486
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; H4SO5; H-O-S
OSTI Identifier:
1278678
DOI:
10.17188/1278678

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H4SO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278678.
Persson, Kristin, & Project, Materials. Materials Data on H4SO5 by Materials Project. United States. doi:10.17188/1278678.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H4SO5 by Materials Project". United States. doi:10.17188/1278678. https://www.osti.gov/servlets/purl/1278678. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278678,
title = {Materials Data on H4SO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules. there are four 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.28 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.},
doi = {10.17188/1278678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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