Materials Data on PH6N3O by Materials Project

doi:10.17188/1286279

Title: Materials Data on PH6N3O by Materials Project

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Abstract

PN3H6O is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoramide molecules. P5+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of P–N bond distances ranging from 1.64–1.67 Å. The P–O bond length is 1.51 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in amore »« less

Publication Date:: 2020-07-20

Other Number(s):: mp-706979

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; H-N-O-P; PH6N3O; crystal structure

OSTI Identifier:: 1286279

DOI:: https://doi.org/10.17188/1286279

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                    Materials Data on PH6N3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286279.

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                    Materials Data on PH6N3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1286279

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                    2020.  
"Materials Data on PH6N3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1286279.  https://www.osti.gov/servlets/purl/1286279. Pub date:Mon Jul 20 04:00:00 UTC 2020

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@article{osti_1286279,

  title        = {Materials Data on PH6N3O by Materials Project},

  
  abstractNote = {PN3H6O is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoramide molecules. P5+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of P–N bond distances ranging from 1.64–1.67 Å. The P–O bond length is 1.51 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1286279},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1286279

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