Materials Data on Li6MnV3(PO4)6 by Materials Project

doi:10.17188/1744039

Title: Materials Data on Li6MnV3(PO4)6 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-777874

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-Mn-O-P-V; Li6MnV3(PO4)6

OSTI Identifier:: 1744039

DOI:: https://doi.org/10.17188/1744039

Citation Formats


                    Materials Data on Li6MnV3(PO4)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744039.

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                    Materials Data on Li6MnV3(PO4)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744039

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                    2020.  
"Materials Data on Li6MnV3(PO4)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744039.  https://www.osti.gov/servlets/purl/1744039. Pub date:Tue Apr 28 20:00:00 EDT 2020

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@article{osti_1744039,

  title        = {Materials Data on Li6MnV3(PO4)6 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          = {10.17188/1744039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744039

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Materials Data on Li6MnV3(PO4)6 by Materials Project

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Li6V3Mn(PO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six 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 2.01–2.60 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometrymore »« less
Materials Data on Li6MnV3(PO4)6 by Materials Project

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Li6V3Mn(PO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.29–2.49 Å. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.50 Å. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.00more »« less
Materials Data on Li6MnV3(PO4)6 by Materials Project

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Li6V3Mn(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 1.92–2.83 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.64–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging frommore »« less
Materials Data on Li6MnV3(PO4)6 by Materials Project

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Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.02–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.29 Å. In the third Li1+ site,more »« less
Materials Data on Li6MnV3(PO4)6 by Materials Project

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Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one V+3.33+ and eight O2- atoms. The Li–V bond length is 2.31 Å. There are a spread of Li–O bond distances ranging from 2.23–2.77 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 1.89–2.07 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms.more »« less

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