Materials Data on WO3 by Materials Project

doi:10.17188/1688068

Title: Materials Data on WO3 by Materials Project

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Abstract

WO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in amore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1197857

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; O-W; WO3; crystal structure

OSTI Identifier:: 1688068

DOI:: https://doi.org/10.17188/1688068

Citation Formats


                    Materials Data on WO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688068.

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                    Materials Data on WO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688068

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                    2020.  
"Materials Data on WO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688068.  https://www.osti.gov/servlets/purl/1688068. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1688068,

  title        = {Materials Data on WO3 by Materials Project},

  
  abstractNote = {WO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.},

  doi          = {10.17188/1688068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688068

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Materials Data on WO3 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
Materials Data on WO3 by Materials Project

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WO3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic P2_1/m 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 corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. There aremore »« less
Materials Data on WO3 by Materials Project

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Materials Data on WO3 by Materials Project

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WO3 is High-temperature superconductor-like structured and crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

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