Materials Data on LiVF5 by Materials Project

doi:10.17188/1688014

Title: Materials Data on LiVF5 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:: 2020-05-02

Other Number(s):: mp-759035

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-V; LiVF5; crystal structure

OSTI Identifier:: 1688014

DOI:: https://doi.org/10.17188/1688014

Citation Formats


                    Materials Data on LiVF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688014.

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                    Materials Data on LiVF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688014

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                    2020.  
"Materials Data on LiVF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688014.  https://www.osti.gov/servlets/purl/1688014. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688014,

  title        = {Materials Data on LiVF5 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          = {10.17188/1688014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688014

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Materials Data on LiVF5 by Materials Project

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LiVF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent VF7 pentagonal bipyramids, and edges with two equivalent VF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–F bond distances ranging from 1.98–2.17 Å. V4+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF7 pentagonal bipyramids.more »« less
Materials Data on LiVF5 by Materials Project

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LiVF5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two LiVF5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. There are two inequivalent V4+ sites. In the first V4+more »« less
Materials Data on LiVF5 by Materials Project

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LiVF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with five equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread ofmore »« less
Materials Data on LiVF5 by Materials Project

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LiVF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Li–F bond distances ranging from 1.91–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–F bond distances ranging from 1.85–1.93 Å. There are four inequivalentmore »« less
Materials Data on LiVF5 by Materials Project

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LiVF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–F bond distances ranging from 1.83–1.97 Å. There are fivemore »« less

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