Materials Data on Bi2(PO4)3 by Materials Project

doi:10.17188/1690708

Title: Materials Data on Bi2(PO4)3 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: Wed Aug 28 00:00:00 EDT 2019

Other Number(s):: mp-26302

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; Bi-O-P; Bi2(PO4)3; crystal structure

OSTI Identifier:: 1690708

DOI:: https://doi.org/10.17188/1690708

Citation Formats


                    Materials Data on Bi2(PO4)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1690708.

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                    Materials Data on Bi2(PO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690708

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                    2019.  
"Materials Data on Bi2(PO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690708.  https://www.osti.gov/servlets/purl/1690708. Pub date:Wed Aug 28 00:00:00 EDT 2019

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@article{osti_1690708,

  title        = {Materials Data on Bi2(PO4)3 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1690708},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Aug 28 00:00:00 EDT 2019},

  month        = {Wed Aug 28 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1690708

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Materials Data on Bi2(PO4)3 by Materials Project

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Bi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Bi–O bond lengths are 2.17 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Bi–O bond lengths. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that sharemore »« less
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Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.28 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+more »« less
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