Materials Data on ZnC8(NCl2)2 by Materials Project

doi:10.17188/1742180

Title: Materials Data on ZnC8(NCl2)2 by Materials Project

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Abstract

ZnC2Cl3C2NC3NCCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules; four ch3nc molecules; four chloromethane molecules; and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.09 Å) and two longer (2.32 Å) Zn–Cl bond lengths. C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1204205

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; ZnC8(NCl2)2; C-Cl-N-Zn

OSTI Identifier:: 1742180

DOI:: https://doi.org/10.17188/1742180

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                    The Materials Project. Materials Data on ZnC8(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742180.

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                    The Materials Project. Materials Data on ZnC8(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742180

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                    The Materials Project. 2020.  
"Materials Data on ZnC8(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742180.  https://www.osti.gov/servlets/purl/1742180. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1742180,

  title        = {Materials Data on ZnC8(NCl2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnC2Cl3C2NC3NCCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules; four ch3nc molecules; four chloromethane molecules; and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.09 Å) and two longer (2.32 Å) Zn–Cl bond lengths. C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom.},

  doi          = {10.17188/1742180},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1742180

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