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Title: Materials Data on ZnCu3H6(ClO3)2 by Materials Project

Abstract

ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.94 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.13 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1189352
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; ZnCu3H6(ClO3)2; Cl-Cu-H-O-Zn
OSTI Identifier:
1705961
DOI:
https://doi.org/10.17188/1705961

Citation Formats

The Materials Project. Materials Data on ZnCu3H6(ClO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705961.
The Materials Project. Materials Data on ZnCu3H6(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705961
The Materials Project. 2019. "Materials Data on ZnCu3H6(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705961. https://www.osti.gov/servlets/purl/1705961. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1705961,
title = {Materials Data on ZnCu3H6(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.94 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.13 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.},
doi = {10.17188/1705961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}