Materials Data on LiV2OF5 by Materials Project

doi:10.17188/1679849

Title: Materials Data on LiV2OF5 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-761104

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; LiV2OF5; crystal structure

OSTI Identifier:: 1679849

DOI:: https://doi.org/10.17188/1679849

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                    Materials Data on LiV2OF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679849.

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                    Materials Data on LiV2OF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679849

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                    2020.  
"Materials Data on LiV2OF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679849.  https://www.osti.gov/servlets/purl/1679849. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1679849,

  title        = {Materials Data on LiV2OF5 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          = {10.17188/1679849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1679849

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Materials Data on LiV2OF5 by Materials Project

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LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with twelve VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.14–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra andmore »« less
Materials Data on LiV2OF5 by Materials Project

Dataset

LiV2OF5 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 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.95 Å) and one longer (2.53 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.60 Å. In the second 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 1.92–2.46more »« less
Materials Data on LiV2OF5 by Materials Project

Dataset

LiV2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.98–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.94–2.49 Å. In the third Li1+ site, Li1+more »« less
Materials Data on LiV2OF5 by Materials Project

Dataset

LiV2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.92–2.16 Å. In the second 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 1.96–2.55 Å. In the third Li1+ site, Li1+more »« less
Materials Data on LiV2OF5 by Materials Project

Dataset

LiV2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.92 Å. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.95–2.53 Å. In the third Li1+ site, Li1+more »« less

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