skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu(CO)4 by Materials Project

Abstract

Cu(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cu(CO)4 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.50 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.50+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556202
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; Cu(CO)4; C-Cu-O
OSTI Identifier:
1269225
DOI:
10.17188/1269225

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu(CO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269225.
Persson, Kristin, & Project, Materials. Materials Data on Cu(CO)4 by Materials Project. United States. doi:10.17188/1269225.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu(CO)4 by Materials Project". United States. doi:10.17188/1269225. https://www.osti.gov/servlets/purl/1269225. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269225,
title = {Materials Data on Cu(CO)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cu(CO)4 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.50 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.50+ atom.},
doi = {10.17188/1269225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: