Materials Data on LiV2OF5 by Materials Project

doi:10.17188/1652296

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:: 2020-04-30

Other Number(s):: mp-753681

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; F-Li-O-V; LiV2OF5

OSTI Identifier:: 1652296

DOI:: https://doi.org/10.17188/1652296

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                    Materials Data on LiV2OF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652296.

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                    Materials Data on LiV2OF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652296

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                    2020.  
"Materials Data on LiV2OF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652296.  https://www.osti.gov/servlets/purl/1652296. Pub date:Thu Apr 30 20:00:00 EDT 2020

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@article{osti_1652296,

  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          = {10.17188/1652296},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1652296

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Materials Data on LiV2OF5 by Materials Project

Dataset

LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to formmore »« 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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