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Title: Materials Data on H5ClO4 by Materials Project

Abstract

(H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

Publication Date:
Other Number(s):
mp-1212635
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; H5ClO4; Cl-H-O
OSTI Identifier:
1667210
DOI:
https://doi.org/10.17188/1667210

Citation Formats

The Materials Project. Materials Data on H5ClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667210.
The Materials Project. Materials Data on H5ClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1667210
The Materials Project. 2020. "Materials Data on H5ClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1667210. https://www.osti.gov/servlets/purl/1667210. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1667210,
title = {Materials Data on H5ClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {(H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1667210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}