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Title: Materials Data on Cu2H3ClO3 by Materials Project

Abstract

Cu2(OH)3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2(OH)3Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are four shorter (2.03 Å) and one longer (2.61 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. In themore » second O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-559094
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; Cu2H3ClO3; Cl-Cu-H-O
OSTI Identifier:
1270669
DOI:
10.17188/1270669

Citation Formats

The Materials Project. Materials Data on Cu2H3ClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270669.
The Materials Project. Materials Data on Cu2H3ClO3 by Materials Project. United States. doi:10.17188/1270669.
The Materials Project. 2020. "Materials Data on Cu2H3ClO3 by Materials Project". United States. doi:10.17188/1270669. https://www.osti.gov/servlets/purl/1270669. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1270669,
title = {Materials Data on Cu2H3ClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2(OH)3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2(OH)3Cl sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are four shorter (2.03 Å) and one longer (2.61 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.},
doi = {10.17188/1270669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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