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Title: Materials Data on CaMg2H24(ClO2)6 by Materials Project

Abstract

(Mg(HCl)2)2Ca(ClO)2(H2)8(H2O2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calciumhypochlorite molecule, eight hydrogen molecules, two trioxidane molecules, four water molecules, and one Mg(HCl)2 cluster. In the Mg(HCl)2 cluster, Mg2+ is bonded in a 5-coordinate geometry to two H1+ and three Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Mg–H bond lengths. There are a spread of Mg–Cl bond distances ranging from 2.27–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735491
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; CaMg2H24(ClO2)6; Ca-Cl-H-Mg-O
OSTI Identifier:
1287796
DOI:
10.17188/1287796

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaMg2H24(ClO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287796.
Persson, Kristin, & Project, Materials. Materials Data on CaMg2H24(ClO2)6 by Materials Project. United States. doi:10.17188/1287796.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaMg2H24(ClO2)6 by Materials Project". United States. doi:10.17188/1287796. https://www.osti.gov/servlets/purl/1287796. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287796,
title = {Materials Data on CaMg2H24(ClO2)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Mg(HCl)2)2Ca(ClO)2(H2)8(H2O2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calciumhypochlorite molecule, eight hydrogen molecules, two trioxidane molecules, four water molecules, and one Mg(HCl)2 cluster. In the Mg(HCl)2 cluster, Mg2+ is bonded in a 5-coordinate geometry to two H1+ and three Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Mg–H bond lengths. There are a spread of Mg–Cl bond distances ranging from 2.27–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.},
doi = {10.17188/1287796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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