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Title: Materials Data on Cu5Se2(ClO4)2 by Materials Project

Abstract

Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. The Cu–Cl bond length is 2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. The Cu–Cl bond length is 2.74 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site,more » O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554163
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; Cu5Se2(ClO4)2; Cl-Cu-O-Se
OSTI Identifier:
1267773
DOI:
10.17188/1267773

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu5Se2(ClO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267773.
Persson, Kristin, & Project, Materials. Materials Data on Cu5Se2(ClO4)2 by Materials Project. United States. doi:10.17188/1267773.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu5Se2(ClO4)2 by Materials Project". United States. doi:10.17188/1267773. https://www.osti.gov/servlets/purl/1267773. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1267773,
title = {Materials Data on Cu5Se2(ClO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. The Cu–Cl bond length is 2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. The Cu–Cl bond length is 2.74 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms.},
doi = {10.17188/1267773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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