Materials Data on PC2N3Cl4 by Materials Project

doi:10.17188/1274021

Title: Materials Data on PC2N3Cl4 by Materials Project

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Abstract

C2PN3Cl4 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four C2PN3Cl4 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.74 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent Cl1- atoms. Both P–N bond lengths are 1.62 Å. Both P–Cl bond lengths are 1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-567741

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; PC2N3Cl4; C-Cl-N-P

OSTI Identifier:: 1274021

DOI:: https://doi.org/10.17188/1274021

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                    The Materials Project. Materials Data on PC2N3Cl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274021.

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                    The Materials Project. Materials Data on PC2N3Cl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274021

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                    The Materials Project. 2020.  
"Materials Data on PC2N3Cl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274021.  https://www.osti.gov/servlets/purl/1274021. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1274021,

  title        = {Materials Data on PC2N3Cl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2PN3Cl4 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four C2PN3Cl4 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.74 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent Cl1- atoms. Both P–N bond lengths are 1.62 Å. Both P–Cl bond lengths are 1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1274021},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274021

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