Materials Data on Li4V2Si(PO6)2 (SG:1) by Materials Project

doi:10.17188/1305958

Title: Materials Data on Li4V2Si(PO6)2 (SG:1) 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:: 2014-07-09

Other Number(s):: mp-778895

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-Si-V; Li4 O12 P2 Si1 V2; crystal structure

OSTI Identifier:: 1305958

DOI:: https://doi.org/10.17188/1305958

Citation Formats


                    Materials Data on Li4V2Si(PO6)2 (SG:1) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1305958.

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                    Materials Data on Li4V2Si(PO6)2 (SG:1) by Materials Project.  United States.  doi:https://doi.org/10.17188/1305958

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                    2014.  
"Materials Data on Li4V2Si(PO6)2 (SG:1) by Materials Project".  United States.  doi:https://doi.org/10.17188/1305958.  https://www.osti.gov/servlets/purl/1305958. Pub date:Wed Jul 09 00:00:00 EDT 2014

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@article{osti_1305958,

  title        = {Materials Data on Li4V2Si(PO6)2 (SG:1) 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          = {10.17188/1305958},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1305958

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Materials Data on Li4V2Si(PO6)2 by Materials Project

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Li4V2Si(PO6)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 2.06–2.73 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the third Li1+ site, Li1+more »« less
Materials Data on Li4V2Si(PO6)2 by Materials Project

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Li4V2Si(PO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 2.04–2.70 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 2.06–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SiO4 tetrahedra, cornersmore »« less
Materials Data on Li4V2Si(PO6)2 by Materials Project

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Li4V2Si(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.07–2.74 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the third Li1+ site, Li1+more »« less
Materials Data on Li4V2Si(PO6)2 by Materials Project

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Li4V2Si(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.05–2.72 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 2.07–2.66 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two SiO4 tetrahedra, corners withmore »« less
Materials Data on Li4V2Si(PO6)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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