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Title: Materials Data on H30S2O21 by Materials Project

Abstract

(H2O)5(H2O2)2(H7O4)2(HSO2)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four sulfanediol molecules; ten water molecules; eight water molecules; and two H7O4 ribbons oriented in the (0, 0, 1) direction. In each H7O4 ribbon, there are seven 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There ismore » one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-708089
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; H30S2O21; H-O-S
OSTI Identifier:
1286544
DOI:
10.17188/1286544

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H30S2O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286544.
Persson, Kristin, & Project, Materials. Materials Data on H30S2O21 by Materials Project. United States. doi:10.17188/1286544.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H30S2O21 by Materials Project". United States. doi:10.17188/1286544. https://www.osti.gov/servlets/purl/1286544. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286544,
title = {Materials Data on H30S2O21 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(H2O)5(H2O2)2(H7O4)2(HSO2)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four sulfanediol molecules; ten water molecules; eight water molecules; and two H7O4 ribbons oriented in the (0, 0, 1) direction. In each H7O4 ribbon, there are seven 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1286544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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