Materials Data on WO3 by Materials Project

doi:10.17188/1678094

Title: Materials Data on WO3 by Materials Project

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

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-675211

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; WO3; O-W

OSTI Identifier:: 1678094

DOI:: https://doi.org/10.17188/1678094

Citation Formats


                    The Materials Project. Materials Data on WO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678094.

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                    The Materials Project. Materials Data on WO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678094

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                    The Materials Project. 2020.  
"Materials Data on WO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678094.  https://www.osti.gov/servlets/purl/1678094. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1678094,

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

  author       = {The 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          = {10.17188/1678094},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1678094

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Works referenced in this record:

Structural, optical, and opto-dielectric properties of W-doped Ga2O3 thin films
journal, November 2011

Dakhel, A. A.
Journal of Materials Science, Vol. 47, Issue 7
https://doi.org/10.1007/s10853-011-6134-z

New green catalytic manufacture of glutaric acid from the oxidation of cyclopentane-1,2-diol with aqueous hydrogen peroxide
journal, September 2007

Chen, Hui; Dai, Wei-Lin; Gao, Ruihua
Applied Catalysis A: General, Vol. 328, Issue 2
https://doi.org/10.1016/j.apcata.2007.06.021

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Materials Data on WO3 by Materials Project

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WO3 crystallizes in the hexagonal P6_3cm 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 0–29°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees 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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K(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All K–O bond lengths are 3.36 Å. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »« less
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Na3(WO3)4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with eight equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Na–O bond lengths. W+5.25+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.97 Å.more »« less
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Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging frommore »« less

Similar Records

Title: Materials Data on WO3 by Materials Project

Abstract

Citation Formats

Structural, optical, and opto-dielectric properties of W-doped Ga2O3 thin films journal, November 2011

New green catalytic manufacture of glutaric acid from the oxidation of cyclopentane-1,2-diol with aqueous hydrogen peroxide journal, September 2007

Structural, optical, and opto-dielectric properties of W-doped Ga2O3 thin films
journal, November 2011

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journal, September 2007