Materials Data on PH9(NO2)2 by Materials Project

doi:10.17188/1287210

Title: Materials Data on PH9(NO2)2 by Materials Project

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Abstract

(NH4)2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two HPO4 ribbons oriented in the (1, 0, 0) direction. In each HPO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

Publication Date:: 2020-05-01

Other Number(s):: mp-720644

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; crystal structure; H-N-O-P; PH9(NO2)2

OSTI Identifier:: 1287210

DOI:: https://doi.org/10.17188/1287210

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                    Materials Data on PH9(NO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287210.

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                    Materials Data on PH9(NO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287210

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                    2020.  
"Materials Data on PH9(NO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287210.  https://www.osti.gov/servlets/purl/1287210. Pub date:Fri May 01 20:00:00 EDT 2020

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@article{osti_1287210,

  title        = {Materials Data on PH9(NO2)2 by Materials Project},

  
  abstractNote = {(NH4)2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two HPO4 ribbons oriented in the (1, 0, 0) direction. In each HPO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.},

  doi          = {10.17188/1287210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1287210

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