Materials Data on NaP3H24(N2O7)2 by Materials Project

doi:10.17188/1679100

Title: Materials Data on NaP3H24(N2O7)2 by Materials Project

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Abstract

NaP3H16(NO7)2(NH4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaP3H16(NO7)2 framework. In the NaP3H16(NO7)2 framework, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are eight 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-bondmore »« less

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1200350

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-Na-O-P; NaP3H24(N2O7)2; crystal structure

OSTI Identifier:: 1679100

DOI:: https://doi.org/10.17188/1679100

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                    Materials Data on NaP3H24(N2O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679100.

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                    Materials Data on NaP3H24(N2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679100

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                    2019.  
"Materials Data on NaP3H24(N2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679100.  https://www.osti.gov/servlets/purl/1679100. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1679100,

  title        = {Materials Data on NaP3H24(N2O7)2 by Materials Project},

  
  abstractNote = {NaP3H16(NO7)2(NH4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaP3H16(NO7)2 framework. In the NaP3H16(NO7)2 framework, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are eight 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},

  doi          = {10.17188/1679100},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1679100

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