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Title: Materials Data on H12C4NClO4 by Materials Project

Abstract

(CH3)4NClO4 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two 3-azoniaspiro[2.2]pentane molecules, two 3-azoniaspiro[2.2]pentane molecules, eight hydrogen molecules, four water molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1197965
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H12C4NClO4; C-Cl-H-N-O
OSTI Identifier:
1695158
DOI:
https://doi.org/10.17188/1695158

Citation Formats

The Materials Project. Materials Data on H12C4NClO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695158.
The Materials Project. Materials Data on H12C4NClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1695158
The Materials Project. 2019. "Materials Data on H12C4NClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1695158. https://www.osti.gov/servlets/purl/1695158. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695158,
title = {Materials Data on H12C4NClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)4NClO4 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two 3-azoniaspiro[2.2]pentane molecules, two 3-azoniaspiro[2.2]pentane molecules, eight hydrogen molecules, four water molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.},
doi = {10.17188/1695158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}