Materials Data on PCl5 by Materials Project

doi:10.17188/1199347

Title: Materials Data on PCl5 by Materials Project

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Abstract

PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-23228

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; PCl5; Cl-P

OSTI Identifier:: 1199347

DOI:: https://doi.org/10.17188/1199347

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                    The Materials Project. Materials Data on PCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199347.

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                    The Materials Project. Materials Data on PCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199347

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                    The Materials Project. 2020.  
"Materials Data on PCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199347.  https://www.osti.gov/servlets/purl/1199347. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1199347,

  title        = {Materials Data on PCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1199347},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199347

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