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Title: Materials Data on CoCuSe2(ClO5)2 by Materials Project

Abstract

Co(O2Cl)2Cu(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Co(O2Cl)2 clusters and two Cu(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Co–O bond distances ranging from 1.71–1.80 Å. Both Co–Cl bond lengths are 2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom. In each Cu(SeO3)2 sheet, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are three inequivalent O sites. In the first O site, O ismore » bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom.« less

Publication Date:
Other Number(s):
mp-1214108
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; CoCuSe2(ClO5)2; Cl-Co-Cu-O-Se
OSTI Identifier:
1744412
DOI:
https://doi.org/10.17188/1744412

Citation Formats

The Materials Project. Materials Data on CoCuSe2(ClO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744412.
The Materials Project. Materials Data on CoCuSe2(ClO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744412
The Materials Project. 2020. "Materials Data on CoCuSe2(ClO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744412. https://www.osti.gov/servlets/purl/1744412. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744412,
title = {Materials Data on CoCuSe2(ClO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Co(O2Cl)2Cu(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Co(O2Cl)2 clusters and two Cu(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Co–O bond distances ranging from 1.71–1.80 Å. Both Co–Cl bond lengths are 2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom. In each Cu(SeO3)2 sheet, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom.},
doi = {10.17188/1744412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}