Materials Data on Li4V3P8O29 by Materials Project

doi:10.17188/1680381

Title: Materials Data on Li4V3P8O29 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:: 2020-04-28

Other Number(s):: mp-760176

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-P-V; Li4V3P8O29

OSTI Identifier:: 1680381

DOI:: https://doi.org/10.17188/1680381

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                    Materials Data on Li4V3P8O29 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680381.

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                    Materials Data on Li4V3P8O29 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680381

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                    2020.  
"Materials Data on Li4V3P8O29 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680381.  https://www.osti.gov/servlets/purl/1680381. Pub date:Tue Apr 28 20:00:00 EDT 2020

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@article{osti_1680381,

  title        = {Materials Data on Li4V3P8O29 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          = {10.17188/1680381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1680381

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Materials Data on Li4V3P8O29 by Materials Project

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Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging frommore »« less
Materials Data on Li4V3P8O29 by Materials Project

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Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedgemore »« less
Materials Data on Li4V3P8O29 by Materials Project

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Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.35 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, cornersmore »« less
Materials Data on Li4V3P8O29 by Materials Project

Dataset

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the third Li1+ site, Li1+ is bonded to four O2-more »« less
Materials Data on Li4V3P8O29 by Materials Project

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Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging frommore »« less

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