Materials Data on LiVSiO4 by Materials Project

doi:10.17188/1651889

Title: Materials Data on LiVSiO4 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-753644

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; Li-O-Si-V; LiVSiO4

OSTI Identifier:: 1651889

DOI:: https://doi.org/10.17188/1651889

Citation Formats


                    Materials Data on LiVSiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651889.

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                    Materials Data on LiVSiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651889

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                    2020.  
"Materials Data on LiVSiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651889.  https://www.osti.gov/servlets/purl/1651889. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1651889,

  title        = {Materials Data on LiVSiO4 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          = {10.17188/1651889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1651889

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Materials Data on LiVSiO4 by Materials Project

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LiVSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra,more »« less
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