Materials Data on Li3VF6 by Materials Project

doi:10.17188/1296080

Title: Materials Data on Li3VF6 by Materials Project

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Abstract

Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometrymore » to three Li1+ and one V3+ atom.« less

Publication Date:: 2020-05-02

Other Number(s):: mp-765499

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; F-Li-V; Li3VF6

OSTI Identifier:: 1296080

DOI:: https://doi.org/10.17188/1296080

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                    Materials Data on Li3VF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296080.

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                    Materials Data on Li3VF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296080

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                    2020.  
"Materials Data on Li3VF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296080.  https://www.osti.gov/servlets/purl/1296080. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1296080,

  title        = {Materials Data on Li3VF6 by Materials Project},

  
  abstractNote = {Li3VF6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.},

  doi          = {10.17188/1296080},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1296080

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