Materials Data on Li3V2(OF)4 by Materials Project

doi:10.17188/1721316

Title: Materials Data on Li3V2(OF)4 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:: 2019-10-22

Other Number(s):: mp-754864

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; Li3V2(OF)4

OSTI Identifier:: 1721316

DOI:: https://doi.org/10.17188/1721316

Citation Formats


                    Materials Data on Li3V2(OF)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1721316.

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                    Materials Data on Li3V2(OF)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721316

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                    2019.  
"Materials Data on Li3V2(OF)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721316.  https://www.osti.gov/servlets/purl/1721316. Pub date:Tue Oct 22 20:00:00 EDT 2019

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@article{osti_1721316,

  title        = {Materials Data on Li3V2(OF)4 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          = {10.17188/1721316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1721316

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Materials Data on Li3V2(OF)4 by Materials Project

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Li3V2(OF)4 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 to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO4F2 octahedra, edges with three VO4F2 octahedra, and a faceface with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. The Li–F bond length is 1.93 Å. In the second Li1+ site, Li1+ is bonded inmore »« less
Materials Data on Li3V2(OF)4 by Materials Project

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Li3V2(OF)4 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 in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. There is one shorter (1.83 Å) and one longer (1.86 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are two shorter (1.95 Å) and one longer (2.23 Å) Li–O bond lengths. There are one shortermore »« less
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