Materials Data on Li11V6O5F19 (SG:1) by Materials Project

doi:10.17188/1305370

Title: Materials Data on Li11V6O5F19 (SG:1) 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:: 2014-07-08

Other Number(s):: mp-777941

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; electronic bandstructure; F-Li-O-V; F19 Li11 O5 V6

OSTI Identifier:: 1305370

DOI:: https://doi.org/10.17188/1305370

Citation Formats


                    Materials Data on Li11V6O5F19 (SG:1) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1305370.

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                    Materials Data on Li11V6O5F19 (SG:1) by Materials Project.  United States.  doi:https://doi.org/10.17188/1305370

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                    2014.  
"Materials Data on Li11V6O5F19 (SG:1) by Materials Project".  United States.  doi:https://doi.org/10.17188/1305370.  https://www.osti.gov/servlets/purl/1305370. Pub date:Tue Jul 08 20:00:00 EDT 2014

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@article{osti_1305370,

  title        = {Materials Data on Li11V6O5F19 (SG:1) 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          = {10.17188/1305370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1305370

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Materials Data on Li11V6O5F19 (SG:1) 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 Li11V6O5F19 (SG:1) 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 Li11V6O5F19 by Materials Project

Dataset

Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 2.00 Å. There are a spread of Li–F bond distances ranging from 1.92–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.47 Å) and one longer (2.70 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.17more »« less
Materials Data on Li11V6O5F19 by Materials Project

Dataset

Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 2.02 Å. There are a spread of Li–F bond distances ranging from 1.92–2.46 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 (2.06 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.35more »« less
Materials Data on Li11V6O5F19 by Materials Project

Dataset

Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–75°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.06 Å)more »« less

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