skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H12Cl2O13 by Materials Project

Abstract

H7O3H5O2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, eight ClO4 clusters, and four H7O3 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H7O3 cluster, there are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–Omore » bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three H atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the third O site, O is bonded in a 3-coordinate geometry to three H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720382
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; H12Cl2O13; Cl-H-O
OSTI Identifier:
1287157
DOI:
10.17188/1287157

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H12Cl2O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287157.
Persson, Kristin, & Project, Materials. Materials Data on H12Cl2O13 by Materials Project. United States. doi:10.17188/1287157.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H12Cl2O13 by Materials Project". United States. doi:10.17188/1287157. https://www.osti.gov/servlets/purl/1287157. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1287157,
title = {Materials Data on H12Cl2O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H7O3H5O2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, eight ClO4 clusters, and four H7O3 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H7O3 cluster, there are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three H atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the third O site, O is bonded in a 3-coordinate geometry to three H atoms.},
doi = {10.17188/1287157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: