Materials Data on PH18C6NF4 by Materials Project

doi:10.17188/1717051

Title: Materials Data on PH18C6NF4 by Materials Project

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Abstract

N(CH3)4PH6(CF2)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four PH6(CF2)2 clusters. In each PH6(CF2)2 cluster, there are two inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.09 Å. In the second C+2.67- site, C+2.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded in an octahedral geometry to two C+2.67- and four F1- atoms. There are a spread of P–F bond distances ranging from 1.71–1.74 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196078

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; PH18C6NF4; C-F-H-N-P

OSTI Identifier:: 1717051

DOI:: https://doi.org/10.17188/1717051

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                    The Materials Project. Materials Data on PH18C6NF4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717051.

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                    The Materials Project. Materials Data on PH18C6NF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717051

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                    The Materials Project. 2019.  
"Materials Data on PH18C6NF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717051.  https://www.osti.gov/servlets/purl/1717051. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1717051,

  title        = {Materials Data on PH18C6NF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N(CH3)4PH6(CF2)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four PH6(CF2)2 clusters. In each PH6(CF2)2 cluster, there are two inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.09 Å. In the second C+2.67- site, C+2.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded in an octahedral geometry to two C+2.67- and four F1- atoms. There are a spread of P–F bond distances ranging from 1.71–1.74 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1717051},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1717051

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