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Title: Materials Data on Ba2Cu(C2O3)6 by Materials Project

Abstract

(BaC3O4)2CuO4(CO)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six formaldehyde molecules; one CuO4 cluster; and one BaC3O4 ribbon oriented in the (0, 1, 0) direction. In the CuO4 cluster, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one O2- atom. In the BaC3O4 ribbon, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.22–3.27 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 0.80 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.34 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. Themore » C–O bond length is 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C+2.50+ atom.« less

Publication Date:
Other Number(s):
mp-1203729
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; Ba2Cu(C2O3)6; Ba-C-Cu-O
OSTI Identifier:
1730197
DOI:
https://doi.org/10.17188/1730197

Citation Formats

The Materials Project. Materials Data on Ba2Cu(C2O3)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1730197.
The Materials Project. Materials Data on Ba2Cu(C2O3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1730197
The Materials Project. 2019. "Materials Data on Ba2Cu(C2O3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1730197. https://www.osti.gov/servlets/purl/1730197. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1730197,
title = {Materials Data on Ba2Cu(C2O3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {(BaC3O4)2CuO4(CO)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six formaldehyde molecules; one CuO4 cluster; and one BaC3O4 ribbon oriented in the (0, 1, 0) direction. In the CuO4 cluster, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one O2- atom. In the BaC3O4 ribbon, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.22–3.27 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 0.80 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.34 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C+2.50+ atom.},
doi = {10.17188/1730197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}