Materials Data on Na3CaPCO7 by Materials Project

doi:10.17188/1297687

Title: Materials Data on Na3CaPCO7 by Materials Project

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Abstract

Na3CaCPO7 crystallizes in the monoclinic P2_1/m 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 2.38–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-767552

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; Na3CaPCO7; C-Ca-Na-O-P

OSTI Identifier:: 1297687

DOI:: https://doi.org/10.17188/1297687

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                    The Materials Project. Materials Data on Na3CaPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297687.

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                    The Materials Project. Materials Data on Na3CaPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297687

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                    The Materials Project. 2020.  
"Materials Data on Na3CaPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297687.  https://www.osti.gov/servlets/purl/1297687. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1297687,

  title        = {Materials Data on Na3CaPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3CaCPO7 crystallizes in the monoclinic P2_1/m 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 2.38–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded to three Na1+, one Ca2+, and one C4+ atom to form distorted corner-sharing ONa3CaC trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted corner-sharing ONa2CaP tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one P5+ atom.},

  doi          = {10.17188/1297687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1297687

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