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Title: Materials Data on CuCl3O2 by Materials Project

Abstract

(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.

Authors:
Publication Date:
Other Number(s):
mp-1191430
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; CuCl3O2; Cl-Cu-O
OSTI Identifier:
1753617
DOI:
https://doi.org/10.17188/1753617

Citation Formats

The Materials Project. Materials Data on CuCl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753617.
The Materials Project. Materials Data on CuCl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1753617
The Materials Project. 2020. "Materials Data on CuCl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1753617. https://www.osti.gov/servlets/purl/1753617. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753617,
title = {Materials Data on CuCl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.},
doi = {10.17188/1753617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}