Materials Data on CdC3NCl3 by Materials Project

doi:10.17188/1690882

Title: Materials Data on CdC3NCl3 by Materials Project

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Abstract

CdCl2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight 1-chloromethylaziridine molecules and four CdCl2 ribbons oriented in the (1, 0, 0) direction. In each CdCl2 ribbon, Cd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cd–Cl bond distances ranging from 2.47–2.58 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cd2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199754

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; CdC3NCl3; C-Cd-Cl-N

OSTI Identifier:: 1690882

DOI:: https://doi.org/10.17188/1690882

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                    The Materials Project. Materials Data on CdC3NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1690882.

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                    The Materials Project. Materials Data on CdC3NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690882

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                    The Materials Project. 2020.  
"Materials Data on CdC3NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690882.  https://www.osti.gov/servlets/purl/1690882. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1690882,

  title        = {Materials Data on CdC3NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdCl2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight 1-chloromethylaziridine molecules and four CdCl2 ribbons oriented in the (1, 0, 0) direction. In each CdCl2 ribbon, Cd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cd–Cl bond distances ranging from 2.47–2.58 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cd2+ atoms.},

  doi          = {10.17188/1690882},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1690882

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