Materials Data on P2N6O by Materials Project

doi:10.17188/1672864

Title: Materials Data on P2N6O by Materials Project

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Abstract

(N2)3(P2N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve nitrogen molecules and four P2N3O clusters. In each P2N3O cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three N+1.33- and one O2- atom. There is one shorter (1.63 Å) and two longer (1.70 Å) P–N bond length. The P–O bond length is 1.49 Å. In the second P5+ site, P5+ is bonded in a linear geometry to two N+1.33- atoms. There is one shorter (1.50 Å) and one longer (1.55 Å) P–N bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to one N+1.33- and one O2- atom. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There is two shorter (1.56 Å) and one longer (1.60 Å) P–N bond length. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the second N+1.33- site, N+1.33- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1212791

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; P2N6O; N-O-P

OSTI Identifier:: 1672864

DOI:: https://doi.org/10.17188/1672864

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                    The Materials Project. Materials Data on P2N6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672864.

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                    The Materials Project. Materials Data on P2N6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1672864

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                    The Materials Project. 2020.  
"Materials Data on P2N6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1672864.  https://www.osti.gov/servlets/purl/1672864. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1672864,

  title        = {Materials Data on P2N6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(N2)3(P2N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve nitrogen molecules and four P2N3O clusters. In each P2N3O cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three N+1.33- and one O2- atom. There is one shorter (1.63 Å) and two longer (1.70 Å) P–N bond length. The P–O bond length is 1.49 Å. In the second P5+ site, P5+ is bonded in a linear geometry to two N+1.33- atoms. There is one shorter (1.50 Å) and one longer (1.55 Å) P–N bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to one N+1.33- and one O2- atom. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There is two shorter (1.56 Å) and one longer (1.60 Å) P–N bond length. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the second N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the third N+1.33- site, N+1.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the sixth N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1672864},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1672864

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