Materials Data on Li2V(Si2O5)2 (SG:2) by Materials Project

doi:10.17188/1297714

Title: Materials Data on Li2V(Si2O5)2 (SG: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:: 2014-07-08

Other Number(s):: mp-767582

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; electronic bandstructure; Li-O-Si-V; Li2 O10 Si4 V1

OSTI Identifier:: 1297714

DOI:: https://doi.org/10.17188/1297714

Citation Formats


                    Materials Data on Li2V(Si2O5)2 (SG:2) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1297714.

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                    Materials Data on Li2V(Si2O5)2 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1297714

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                    2014.  
"Materials Data on Li2V(Si2O5)2 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1297714.  https://www.osti.gov/servlets/purl/1297714. Pub date:Tue Jul 08 20:00:00 EDT 2014

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@article{osti_1297714,

  title        = {Materials Data on Li2V(Si2O5)2 (SG: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          = {10.17188/1297714},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1297714

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Materials Data on Li2V(Si2O5)3 (SG: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
Materials Data on Li2V(Si2O5)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
Materials Data on Li2V(Si2O5)3 by Materials Project

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Li2V(Si2O5)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 1.93–2.55 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 2.05–2.46 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distancesmore »« less
Materials Data on Li2V(Si2O5)3 by Materials Project

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Li2V(Si2O5)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. In the second 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 1.94–2.33 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–Omore »« less
Materials Data on Li2V(Si2O5)3 by Materials Project

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Li2V(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.62 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.04 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spreadmore »« less

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