Materials Data on P3BrCl14 by Materials Project

doi:10.17188/1203076

Title: Materials Data on P3BrCl14 by Materials Project

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Abstract

PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. 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. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-29033

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; P3BrCl14; Br-Cl-P

OSTI Identifier:: 1203076

DOI:: https://doi.org/10.17188/1203076

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                    The Materials Project. Materials Data on P3BrCl14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203076.

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                    The Materials Project. Materials Data on P3BrCl14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203076

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                    The Materials Project. 2020.  
"Materials Data on P3BrCl14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203076.  https://www.osti.gov/servlets/purl/1203076. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203076,

  title        = {Materials Data on P3BrCl14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. 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. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.},

  doi          = {10.17188/1203076},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203076

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