Materials Data on P4N7 by Materials Project

doi:10.17188/1708171

Title: Materials Data on P4N7 by Materials Project

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Abstract

P4N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and corners with five equivalent PN5 trigonal bipyramids. There is two shorter (1.59 Å) and two longer (1.69 Å) P–N bond length. In the second P5+ site, P5+ is bonded to five N+2.86- atoms to form PN5 trigonal bipyramids that share corners with five equivalent PN4 tetrahedra and edges with two equivalent PN5 trigonal bipyramids. There are a spread of P–N bond distances ranging from 1.62–1.84 Å. There are four inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the third N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190322

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; P4N7; N-P

OSTI Identifier:: 1708171

DOI:: https://doi.org/10.17188/1708171

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                    The Materials Project. Materials Data on P4N7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708171.

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                    The Materials Project. Materials Data on P4N7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708171

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                    The Materials Project. 2019.  
"Materials Data on P4N7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708171.  https://www.osti.gov/servlets/purl/1708171. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1708171,

  title        = {Materials Data on P4N7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P4N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and corners with five equivalent PN5 trigonal bipyramids. There is two shorter (1.59 Å) and two longer (1.69 Å) P–N bond length. In the second P5+ site, P5+ is bonded to five N+2.86- atoms to form PN5 trigonal bipyramids that share corners with five equivalent PN4 tetrahedra and edges with two equivalent PN5 trigonal bipyramids. There are a spread of P–N bond distances ranging from 1.62–1.84 Å. There are four inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the third N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms.},

  doi          = {10.17188/1708171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708171

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