Materials Data on LiVF3 by Materials Project

doi:10.17188/1305591

Title: Materials Data on LiVF3 by Materials Project

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Abstract

LiVF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with three equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted VF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids.

Publication Date:: 2020-05-02

Other Number(s):: mp-778509

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; F-Li-V; LiVF3; crystal structure

OSTI Identifier:: 1305591

DOI:: https://doi.org/10.17188/1305591

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                    Materials Data on LiVF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305591.

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                    Materials Data on LiVF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305591

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                    2020.  
"Materials Data on LiVF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305591.  https://www.osti.gov/servlets/purl/1305591. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1305591,

  title        = {Materials Data on LiVF3 by Materials Project},

  
  abstractNote = {LiVF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with three equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted VF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids.},

  doi          = {10.17188/1305591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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Materials Data on LiVF3 by Materials Project

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LiVF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–F bond distances ranging from 1.89–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedgemore »« less
Materials Data on LiVF3 by Materials Project

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LiVF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.97 Å) and three longer (2.28 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.13 Å) and three longer (2.14 Å) V–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonalmore » pyramids.« less
Materials Data on LiVF3 by Materials Project

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LiVF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five VF6 octahedra. Theremore »« less
Materials Data on LiVF3 by Materials Project

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LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.45 Å. V2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of V–F bond distances ranging from 2.11–2.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalentmore »« less

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