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Title: Materials Data on CoC8(NCl2)2 by Materials Project

Abstract

CoCCl4(C)2C2NC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azabicyclo(1.1.0)butane molecules, four ch3nc molecules, eight methane molecules, and four CoCCl4 clusters. In each CoCCl4 cluster, Co2+ is bonded in a 3-coordinate geometry to one C1+ and two Cl1- atoms. The Co–C bond length is 1.72 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Co–Cl bond lengths. C1+ is bonded in a trigonal planar geometry to one Co2+ and two equivalent Cl1- atoms. Both C–Cl bond lengths are 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1204050
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoC8(NCl2)2; C-Cl-Co-N
OSTI Identifier:
1740485
DOI:
https://doi.org/10.17188/1740485

Citation Formats

The Materials Project. Materials Data on CoC8(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740485.
The Materials Project. Materials Data on CoC8(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740485
The Materials Project. 2020. "Materials Data on CoC8(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740485. https://www.osti.gov/servlets/purl/1740485. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740485,
title = {Materials Data on CoC8(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoCCl4(C)2C2NC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azabicyclo(1.1.0)butane molecules, four ch3nc molecules, eight methane molecules, and four CoCCl4 clusters. In each CoCCl4 cluster, Co2+ is bonded in a 3-coordinate geometry to one C1+ and two Cl1- atoms. The Co–C bond length is 1.72 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Co–Cl bond lengths. C1+ is bonded in a trigonal planar geometry to one Co2+ and two equivalent Cl1- atoms. Both C–Cl bond lengths are 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.},
doi = {10.17188/1740485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}