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Title: Materials Data on H5ClO6 by Materials Project

Abstract

H5O6Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two H5O6Cl ribbons oriented in the (0, 0, 1) direction. there are five inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 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 (1.12 Å) and one longer (1.32 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 0.98 Å. In the fifth 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 six 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 1.45 Å. In the secondmore » O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.« less

Publication Date:
Other Number(s):
mp-626219
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; H5ClO6; Cl-H-O
OSTI Identifier:
1278604
DOI:
https://doi.org/10.17188/1278604

Citation Formats

The Materials Project. Materials Data on H5ClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278604.
The Materials Project. Materials Data on H5ClO6 by Materials Project. United States. doi:https://doi.org/10.17188/1278604
The Materials Project. 2020. "Materials Data on H5ClO6 by Materials Project". United States. doi:https://doi.org/10.17188/1278604. https://www.osti.gov/servlets/purl/1278604. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278604,
title = {Materials Data on H5ClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {H5O6Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two H5O6Cl ribbons oriented in the (0, 0, 1) direction. there are five inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 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 (1.12 Å) and one longer (1.32 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 0.98 Å. In the fifth 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 six 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 1.45 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1278604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}