Materials Data on LiVF4 by Materials Project

doi:10.17188/1305171

Title: Materials Data on LiVF4 by Materials Project

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Abstract

LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 2.00–2.11 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of V–F bond distances ranging from 1.92–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V3+ atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-777566

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; LiVF4; crystal structure

OSTI Identifier:: 1305171

DOI:: https://doi.org/10.17188/1305171

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                    Materials Data on LiVF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305171.

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                    Materials Data on LiVF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305171

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                    2020.  
"Materials Data on LiVF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305171.  https://www.osti.gov/servlets/purl/1305171. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1305171,

  title        = {Materials Data on LiVF4 by Materials Project},

  
  abstractNote = {LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 2.00–2.11 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of V–F bond distances ranging from 1.92–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V3+ atom.},

  doi          = {10.17188/1305171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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Materials Data on LiVF4 by Materials Project

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LiVF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.91 Å) and two longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.86 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tiltmore »« less
Materials Data on LiVF4 by Materials Project

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LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.29 Å. V3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–F bond distances ranging from 1.88–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In themore »« less
Materials Data on LiVF4 by Materials Project

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LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.43 Å. V3+ is bonded to six F1- atoms to form distorted edge-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.86–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the second F1- site,more »« less
Materials Data on LiVF4 by Materials Project

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LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent VF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with five equivalent LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are four inequivalentmore »« less
Materials Data on LiVF4 by Materials Project

Dataset

LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four VF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, andmore »« less

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