Materials Data on Ta2O5 by Materials Project

doi:10.17188/1749107

Title: Materials Data on Ta2O5 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:: Thu Jun 06 00:00:00 EDT 2019

Other Number(s):: mp-1244573

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; Ta2O5; O-Ta

OSTI Identifier:: 1749107

DOI:: https://doi.org/10.17188/1749107

Citation Formats


                    The Materials Project. Materials Data on Ta2O5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1749107.

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                    The Materials Project. Materials Data on Ta2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749107

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                    The Materials Project. 2019.  
"Materials Data on Ta2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749107.  https://www.osti.gov/servlets/purl/1749107. Pub date:Thu Jun 06 00:00:00 EDT 2019

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@article{osti_1749107,

  title        = {Materials Data on Ta2O5 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          = {10.17188/1749107},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 06 00:00:00 EDT 2019},

  month        = {Thu Jun 06 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1749107

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Works referenced in this record:

Activated-Carbon-Templated Crystalline Tantalates for Photocatalytic Water Splitting
journal, March 2016

Grewe, Tobias; Tüysüz, Harun
ChemNanoMat, Vol. 2, Issue 4
https://doi.org/10.1002/cnma.201600033

Investigation on thermal stability of Ta2O5, TiO2 and Al2O3 coatings for application at high temperature
journal, November 2013

Shang, Peng; Xiong, Shengming; Li, Linghui
Applied Surface Science, Vol. 285
https://doi.org/10.1016/j.apsusc.2013.08.115

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Materials Data on Ta2O5 by Materials Project

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Ta2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Ta–O bond distances ranging from 1.85–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- ismore »« less
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Materials Data on Ta2O5 by Materials Project

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Ta2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.95 Å) and four longer (2.19 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Ta–O bond distances ranging from 1.85–2.09 Å. Theremore »« less
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Ta2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.61 Å. In the second Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.60–2.30 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging frommore »« less
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Similar Records

Title: Materials Data on Ta2O5 by Materials Project

Abstract

Citation Formats

Activated-Carbon-Templated Crystalline Tantalates for Photocatalytic Water Splitting journal, March 2016

Investigation on thermal stability of Ta2O5, TiO2 and Al2O3 coatings for application at high temperature journal, November 2013

Activated-Carbon-Templated Crystalline Tantalates for Photocatalytic Water Splitting
journal, March 2016

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journal, November 2013