Materials Data on NaPH6C2(NO)4 by Materials Project

doi:10.17188/1708348

Title: Materials Data on NaPH6C2(NO)4 by Materials Project

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Abstract

NaC2PH6(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PN2O2 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bondmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1197042

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; C-H-N-Na-O-P; NaPH6C2(NO)4; crystal structure

OSTI Identifier:: 1708348

DOI:: https://doi.org/10.17188/1708348

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                    Materials Data on NaPH6C2(NO)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708348.

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                    Materials Data on NaPH6C2(NO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708348

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                    2019.  
"Materials Data on NaPH6C2(NO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708348.  https://www.osti.gov/servlets/purl/1708348. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1708348,

  title        = {Materials Data on NaPH6C2(NO)4 by Materials Project},

  
  abstractNote = {NaC2PH6(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PN2O2 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are three 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom.},

  doi          = {10.17188/1708348},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708348

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