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Title: Materials Data on H7ClO3 by Materials Project

Abstract

H5O2H7O3ClH2OCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrochloric acid, monohydrate molecule; one molecular hydrogen;dihydrate molecule; and one H7O3Cl cluster. In the H7O3Cl cluster, 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 1.00 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 distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.88 Å. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixth 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 seventh H1+ site,more » H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625171
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; H7ClO3; Cl-H-O
OSTI Identifier:
1278322
DOI:
10.17188/1278322

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H7ClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278322.
Persson, Kristin, & Project, Materials. Materials Data on H7ClO3 by Materials Project. United States. doi:10.17188/1278322.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H7ClO3 by Materials Project". United States. doi:10.17188/1278322. https://www.osti.gov/servlets/purl/1278322. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278322,
title = {Materials Data on H7ClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H5O2H7O3ClH2OCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrochloric acid, monohydrate molecule; one molecular hydrogen;dihydrate molecule; and one H7O3Cl cluster. In the H7O3Cl cluster, 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 1.00 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 distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.88 Å. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.},
doi = {10.17188/1278322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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