Materials Data on PdC9N3Cl5 by Materials Project

doi:10.17188/1753124

Title: Materials Data on PdC9N3Cl5 by Materials Project

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Abstract

PdC6(NCl2)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2-chloro-1-methylaziridine molecules and four PdC6(NCl2)2 clusters. In each PdC6(NCl2)2 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.42 Å) Pd–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.29 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one Cl1- atom. The C–Cl bond length is 1.63 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the third Cl1- site, Cl1- is bonded inmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1180428

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-N-Pd; PdC9N3Cl5; crystal structure

OSTI Identifier:: 1753124

DOI:: https://doi.org/10.17188/1753124

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                    Materials Data on PdC9N3Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753124.

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                    Materials Data on PdC9N3Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753124

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                    2020.  
"Materials Data on PdC9N3Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753124.  https://www.osti.gov/servlets/purl/1753124. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1753124,

  title        = {Materials Data on PdC9N3Cl5 by Materials Project},

  
  abstractNote = {PdC6(NCl2)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2-chloro-1-methylaziridine molecules and four PdC6(NCl2)2 clusters. In each PdC6(NCl2)2 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.42 Å) Pd–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.29 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one Cl1- atom. The C–Cl bond length is 1.63 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Pd2+ and one C+1.33+ atom.},

  doi          = {10.17188/1753124},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753124

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