Materials Data on LiVP2O7 by Materials Project

doi:10.17188/1679420

Title: Materials Data on LiVP2O7 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:: 2020-06-03

Other Number(s):: mp-764928

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; LiVP2O7

OSTI Identifier:: 1679420

DOI:: https://doi.org/10.17188/1679420

Citation Formats


                    Materials Data on LiVP2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679420.

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                    Materials Data on LiVP2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679420

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                    2020.  
"Materials Data on LiVP2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679420.  https://www.osti.gov/servlets/purl/1679420. Pub date:Wed Jun 03 20:00:00 EDT 2020

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@article{osti_1679420,

  title        = {Materials Data on LiVP2O7 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          = {10.17188/1679420},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1679420

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Materials Data on LiVP2O7 by Materials Project

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LiVP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 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 a cornercorner withmore »« less
Materials Data on LiVP2O7 by Materials Project

Dataset

LiVP2O7 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 five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.45 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 LiVP2O7 by Materials Project

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LiVP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.57 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 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 a cornercorner with onemore »« less
Materials Data on LiVP2O7 by Materials Project

Dataset

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
Materials Data on LiVP2O7 by Materials Project

Dataset

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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