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Title: Materials Data on CuH8C2(N6Cl)2 by Materials Project

Abstract

CuC2H8(N6Cl)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H8(N6Cl)2 clusters. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent N+1.33- and two equivalent Cl1- atoms. Both Cu–N bond lengths are 1.98 Å. Both Cu–Cl bond lengths are 2.34 Å. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. There is one shorter (1.37 Å) and one longer (1.39 Å) N–N bond length. In the second N+1.33- site, N+1.33- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one N+1.33- atom. The N–N bond length is 1.36 Å. In the third N+1.33- site, N+1.33- is bonded in a water-like geometry to one N+1.33- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.33-more » site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. In the sixth N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-568659
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; CuH8C2(N6Cl)2; C-Cl-Cu-H-N
OSTI Identifier:
1274630
DOI:
https://doi.org/10.17188/1274630

Citation Formats

The Materials Project. Materials Data on CuH8C2(N6Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274630.
The Materials Project. Materials Data on CuH8C2(N6Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274630
The Materials Project. 2020. "Materials Data on CuH8C2(N6Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274630. https://www.osti.gov/servlets/purl/1274630. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1274630,
title = {Materials Data on CuH8C2(N6Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2H8(N6Cl)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H8(N6Cl)2 clusters. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent N+1.33- and two equivalent Cl1- atoms. Both Cu–N bond lengths are 1.98 Å. Both Cu–Cl bond lengths are 2.34 Å. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. There is one shorter (1.37 Å) and one longer (1.39 Å) N–N bond length. In the second N+1.33- site, N+1.33- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one N+1.33- atom. The N–N bond length is 1.36 Å. In the third N+1.33- site, N+1.33- is bonded in a water-like geometry to one N+1.33- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. In the sixth N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1274630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}