Materials Data on NbVO4 by Materials Project

doi:10.17188/1686602

Title: Materials Data on NbVO4 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:: 2019-11-05

Other Number(s):: mp-772033

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; Nb-O-V; NbVO4; crystal structure

OSTI Identifier:: 1686602

DOI:: https://doi.org/10.17188/1686602

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                    Materials Data on NbVO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686602.

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                    Materials Data on NbVO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686602

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                    2019.  
"Materials Data on NbVO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686602.  https://www.osti.gov/servlets/purl/1686602. Pub date:Tue Nov 05 04:00:00 UTC 2019

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@article{osti_1686602,

  title        = {Materials Data on NbVO4 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          = {10.17188/1686602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1686602

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Materials Data on NbVO4 by Materials Project

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NbVO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (1.99 Å) and four longer (2.35 Å) Nb–O bond lengths. V3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (1.98 Å) and four longer (2.50 Å) V–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent V3+ atoms.
Materials Data on NbVO4 by Materials Project

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NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with six equivalent VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalentmore »« less
Materials Data on NbVO4 by Materials Project

Dataset

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 NbVO4 by Materials Project

Dataset

NbVO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.35 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry tomore » two equivalent Nb5+ and one V3+ atom.« less
Materials Data on NbVO4 by Materials Project

Dataset

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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