Materials Data on NaVO3 (SG:62) by Materials Project

doi:10.17188/1273880

Title: Materials Data on NaVO3 (SG:62) 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:: 2014-07-09

Other Number(s):: mp-567447

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; ICSD-29450; Na-O-V; Na1 O3 V1; crystal structure; electronic bandstructure

OSTI Identifier:: 1273880

DOI:: https://doi.org/10.17188/1273880

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                    Materials Data on NaVO3 (SG:62) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1273880.

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                    Materials Data on NaVO3 (SG:62) by Materials Project.  United States.  doi:https://doi.org/10.17188/1273880

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                    2014.  
"Materials Data on NaVO3 (SG:62) by Materials Project".  United States.  doi:https://doi.org/10.17188/1273880.  https://www.osti.gov/servlets/purl/1273880. Pub date:Wed Jul 09 04:00:00 UTC 2014

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@article{osti_1273880,

  title        = {Materials Data on NaVO3 (SG:62) 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          = {10.17188/1273880},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1273880

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Materials Data on NaVO3 by Materials Project

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NaVO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.33 Å) Na–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4more »« less
Materials Data on NaVO3 by Materials Project

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NaVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two equivalent VO4 tetrahedra. There aremore »« less
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NaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.67 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. O2- ismore »« less
Materials Data on NaVO3 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 NaVO3 by Materials Project

Dataset

NaVO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are amore »« less

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