Materials Data on Li3V4(OF3)3 by Materials Project

doi:10.17188/1744049

Title: Materials Data on Li3V4(OF3)3 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:: 2020-04-29

Other Number(s):: mp-778106

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; F-Li-O-V; Li3V4(OF3)3; crystal structure

OSTI Identifier:: 1744049

DOI:: https://doi.org/10.17188/1744049

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                    Materials Data on Li3V4(OF3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744049.

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                    Materials Data on Li3V4(OF3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744049

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                    2020.  
"Materials Data on Li3V4(OF3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744049.  https://www.osti.gov/servlets/purl/1744049. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744049,

  title        = {Materials Data on Li3V4(OF3)3 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          = {10.17188/1744049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744049

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Materials Data on Li3V4(OF3)3 by Materials Project

Dataset

Li3V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.92 Å. There are a spread of Li–F bond distances ranging from 2.03–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.03 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.56more »« less
Materials Data on Li3V4(OF3)3 by Materials Project

Dataset

Li3V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Li–O bond length is 2.28 Å. There is one shorter (1.71 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.87–2.42 Å. In the third Li1+more »« less
Materials Data on Li3V4(OF3)3 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 Li3V4(OF3)3 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 Li3V4(OF3)3 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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