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Title: Materials Data on Cu3Se2(ClO3)2 by Materials Project

Abstract

Cu3(SeO3)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(SeO3)2Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. The Cu–Cl bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

Publication Date:
Other Number(s):
mp-557136
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; Cu3Se2(ClO3)2; Cl-Cu-O-Se
OSTI Identifier:
1269741
DOI:
https://doi.org/10.17188/1269741

Citation Formats

The Materials Project. Materials Data on Cu3Se2(ClO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269741.
The Materials Project. Materials Data on Cu3Se2(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269741
The Materials Project. 2020. "Materials Data on Cu3Se2(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269741. https://www.osti.gov/servlets/purl/1269741. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269741,
title = {Materials Data on Cu3Se2(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3(SeO3)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(SeO3)2Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. The Cu–Cl bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1269741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}