Materials Data on Na6Bi2B4PO16 by Materials Project

doi:10.17188/1306923

Title: Materials Data on Na6Bi2B4PO16 by Materials Project

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Abstract

Na6B4Bi2PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.26 Å. P4+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P4+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one B3+, and one Bi5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-780229

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; Na6Bi2B4PO16; B-Bi-Na-O-P

OSTI Identifier:: 1306923

DOI:: https://doi.org/10.17188/1306923

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                    The Materials Project. Materials Data on Na6Bi2B4PO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306923.

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                    The Materials Project. Materials Data on Na6Bi2B4PO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306923

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                    The Materials Project. 2020.  
"Materials Data on Na6Bi2B4PO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306923.  https://www.osti.gov/servlets/purl/1306923. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1306923,

  title        = {Materials Data on Na6Bi2B4PO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6B4Bi2PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.26 Å. P4+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P4+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one B3+, and one Bi5+ atom.},

  doi          = {10.17188/1306923},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306923

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