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Title: Materials Data on CuH8CN5Cl3 by Materials Project

Abstract

(CuCN4HCl)2(NH2)2(H2)3(HCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight hydrochloric acid molecules, six hydrogen molecules, and four CuCN4HCl clusters. In each CuCN4HCl cluster, Cu2+ is bonded in a bent 150 degrees geometry to one N+2.20- and one Cl1- atom. The Cu–N bond length is 1.82 Å. The Cu–Cl bond length is 2.08 Å. C4+ is bonded in a 1-coordinate geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.27–1.43 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.40 Å. In the second N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+2.20- atom. The N–N bond length is 1.37 Å. In the third N+2.20- site, N+2.20- is bonded in a single-bond geometry to one N+2.20- and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one C4+ and one N+2.20- atom. H1+ is bonded in a single-bondmore » geometry to one N+2.20- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707852
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; CuH8CN5Cl3; C-Cl-Cu-H-N
OSTI Identifier:
1286491
DOI:
10.17188/1286491

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH8CN5Cl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286491.
Persson, Kristin, & Project, Materials. Materials Data on CuH8CN5Cl3 by Materials Project. United States. doi:10.17188/1286491.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH8CN5Cl3 by Materials Project". United States. doi:10.17188/1286491. https://www.osti.gov/servlets/purl/1286491. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286491,
title = {Materials Data on CuH8CN5Cl3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CuCN4HCl)2(NH2)2(H2)3(HCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight hydrochloric acid molecules, six hydrogen molecules, and four CuCN4HCl clusters. In each CuCN4HCl cluster, Cu2+ is bonded in a bent 150 degrees geometry to one N+2.20- and one Cl1- atom. The Cu–N bond length is 1.82 Å. The Cu–Cl bond length is 2.08 Å. C4+ is bonded in a 1-coordinate geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.27–1.43 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.40 Å. In the second N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+2.20- atom. The N–N bond length is 1.37 Å. In the third N+2.20- site, N+2.20- is bonded in a single-bond geometry to one N+2.20- and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one C4+ and one N+2.20- atom. H1+ is bonded in a single-bond geometry to one N+2.20- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1286491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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