Materials Data on CuH8CN5Cl3 by Materials Project

doi:10.17188/1286491

Title: Materials Data on CuH8CN5Cl3 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-707852

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; CuH8CN5Cl3; C-Cl-Cu-H-N

OSTI Identifier:: 1286491

DOI:: https://doi.org/10.17188/1286491

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                    The Materials Project. Materials Data on CuH8CN5Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286491.

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                    The Materials Project. Materials Data on CuH8CN5Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286491

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                    The Materials Project. 2020.  
"Materials Data on CuH8CN5Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286491.  https://www.osti.gov/servlets/purl/1286491. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1286491,

  title        = {Materials Data on CuH8CN5Cl3 by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1286491

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