Materials Data on Na2Ca(PO3)4 by Materials Project

doi:10.17188/1265146

Title: Materials Data on Na2Ca(PO3)4 by Materials Project

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Abstract

Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.33 Å) and two longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-541522

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; Na2Ca(PO3)4; Ca-Na-O-P

OSTI Identifier:: 1265146

DOI:: https://doi.org/10.17188/1265146

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                    The Materials Project. Materials Data on Na2Ca(PO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265146.

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                    The Materials Project. Materials Data on Na2Ca(PO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265146

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                    The Materials Project. 2020.  
"Materials Data on Na2Ca(PO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265146.  https://www.osti.gov/servlets/purl/1265146. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1265146,

  title        = {Materials Data on Na2Ca(PO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.33 Å) and two longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom.},

  doi          = {10.17188/1265146},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1265146

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