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Title: Materials Data on Cu2C4NCl5 by Materials Project

Abstract

(CuCl)2C4NCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C4NCl3 clusters and two CuCl ribbons oriented in the (1, 0, 0) direction. In each C4NCl3 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to two C+1.50+ atoms. Both C–C bond lengths are 1.29 Å. In the second C+1.50+ site, C+1.50+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.28 Å. There is one shorter (1.71 Å) and one longer (1.73 Å) C–Cl bond length. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one Cl1- atom. The C–Cl bond length is 1.68 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.23 Å. N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In the second Cl1- site, Cl1- is bondedmore » in a distorted single-bond geometry to one C+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In each CuCl ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Cu–Cl bond lengths are 2.13 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.15–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182542
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; Cu2C4NCl5; C-Cl-Cu-N
OSTI Identifier:
1688879
DOI:
https://doi.org/10.17188/1688879

Citation Formats

The Materials Project. Materials Data on Cu2C4NCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688879.
The Materials Project. Materials Data on Cu2C4NCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1688879
The Materials Project. 2020. "Materials Data on Cu2C4NCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1688879. https://www.osti.gov/servlets/purl/1688879. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688879,
title = {Materials Data on Cu2C4NCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {(CuCl)2C4NCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C4NCl3 clusters and two CuCl ribbons oriented in the (1, 0, 0) direction. In each C4NCl3 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to two C+1.50+ atoms. Both C–C bond lengths are 1.29 Å. In the second C+1.50+ site, C+1.50+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.28 Å. There is one shorter (1.71 Å) and one longer (1.73 Å) C–Cl bond length. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one Cl1- atom. The C–Cl bond length is 1.68 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.23 Å. N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In each CuCl ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Cu–Cl bond lengths are 2.13 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.15–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.},
doi = {10.17188/1688879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}