Materials Data on Na4P2H4CO9 by Materials Project

doi:10.17188/1284962

Title: Materials Data on Na4P2H4CO9 by Materials Project

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Abstract

Na4CP2H4O9 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-696155

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; Na4P2H4CO9; C-H-Na-O-P

OSTI Identifier:: 1284962

DOI:: https://doi.org/10.17188/1284962

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                    The Materials Project. Materials Data on Na4P2H4CO9 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1284962.

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                    The Materials Project. Materials Data on Na4P2H4CO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284962

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                    The Materials Project. 2017.  
"Materials Data on Na4P2H4CO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284962.  https://www.osti.gov/servlets/purl/1284962. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1284962,

  title        = {Materials Data on Na4P2H4CO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4CP2H4O9 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom.},

  doi          = {10.17188/1284962},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1284962

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