Materials Data on LiV(PO4)2 by Materials Project

doi:10.17188/1751970

Title: Materials Data on LiV(PO4)2 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:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-766050

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; Li-O-P-V; LiV(PO4)2; crystal structure

OSTI Identifier:: 1751970

DOI:: https://doi.org/10.17188/1751970

Citation Formats


                    Materials Data on LiV(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751970.

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                    Materials Data on LiV(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751970

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                    2020.  
"Materials Data on LiV(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751970.  https://www.osti.gov/servlets/purl/1751970. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1751970,

  title        = {Materials Data on LiV(PO4)2 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          = {10.17188/1751970},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1751970

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Materials Data on LiV(PO4)2 by Materials Project

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LiV(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and amore »« less
Materials Data on LiV(PO4)2 by Materials Project

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LiV(PO4)2 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 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging frommore »« less
Materials Data on LiV(PO4)2 by Materials Project

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LiV(PO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There is two shorter (1.84 Å) and four longer (1.93 Å) V–O bond length. There are two inequivalent P5+ sites. In the first P5+ site,more »« less
Materials Data on LiV(PO4)2 by Materials Project

Dataset

LiV(PO4)2 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.79–2.98 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging frommore »« less
Materials Data on LiV(PO4)2 by Materials Project

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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

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