Materials Data on PbWO4 (SG:14) by Materials Project

doi:10.17188/1264743

Title: Materials Data on PbWO4 (SG:14) 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:: 2016-02-03

Other Number(s):: mp-540719

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; crystal structure; electronic bandstructure; ICSD-811; O-Pb-W; O4 Pb1 W1

OSTI Identifier:: 1264743

DOI:: https://doi.org/10.17188/1264743

Citation Formats


                    Materials Data on PbWO4 (SG:14) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1264743.

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                    Materials Data on PbWO4 (SG:14) by Materials Project.  United States.  doi:https://doi.org/10.17188/1264743

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                    2016.  
"Materials Data on PbWO4 (SG:14) by Materials Project".  United States.  doi:https://doi.org/10.17188/1264743.  https://www.osti.gov/servlets/purl/1264743. Pub date:Wed Feb 03 19:00:00 EST 2016

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@article{osti_1264743,

  title        = {Materials Data on PbWO4 (SG:14) 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          = {10.17188/1264743},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1264743

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Materials Data on PbWO4 (SG:14) by Materials Project

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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
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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
Materials Data on PbWO4 by Materials Project

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PbWO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms.more »« less
Materials Data on PbWO4 by Materials Project

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PbWO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.36 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spreadmore »« less
Materials Data on PbWO4 by Materials Project

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PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.84–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distancesmore »« less

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