Materials Data on Ta2O5 by Materials Project

doi:10.17188/1672667

Title: Materials Data on Ta2O5 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:: 2019-07-01

Other Number(s):: mp-1245299

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; O-Ta; Ta2O5

OSTI Identifier:: 1672667

DOI:: https://doi.org/10.17188/1672667

Citation Formats


                    Materials Data on Ta2O5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672667.

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                    Materials Data on Ta2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672667

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                    2019.  
"Materials Data on Ta2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672667.  https://www.osti.gov/servlets/purl/1672667. Pub date:Mon Jul 01 20:00:00 EDT 2019

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@article{osti_1672667,

  title        = {Materials Data on Ta2O5 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          = {10.17188/1672667},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1672667

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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
Materials Data on Ta2O5 by Materials Project

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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
Materials Data on Ta2O5 by Materials Project

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Ta2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms.
Materials Data on Ta2O5 by Materials Project

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Ta2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three TaO7 pentagonal bipyramids, and edges with three TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread ofmore »« less
Materials Data on Ta2O5 by Materials Project

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Ta2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.83–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two 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- is bonded in a linear geometry to two equivalent Ta5+ atoms.

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