Materials Data on LiVOF3 by Materials Project

doi:10.17188/1295180

Title: Materials Data on LiVOF3 by Materials Project

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Abstract

LiVOF3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 2.07 Å. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There is one shorter (1.67 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-764685

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LiVOF3; F-Li-O-V

OSTI Identifier:: 1295180

DOI:: https://doi.org/10.17188/1295180

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                    The Materials Project. Materials Data on LiVOF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1295180.

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                    The Materials Project. Materials Data on LiVOF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1295180

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                    The Materials Project. 2020.  
"Materials Data on LiVOF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1295180.  https://www.osti.gov/servlets/purl/1295180. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1295180,

  title        = {Materials Data on LiVOF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiVOF3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 2.07 Å. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There is one shorter (1.67 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.},

  doi          = {10.17188/1295180},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1295180

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LiVOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. The Li–O bond length is 2.06 Å. There is two shorter (1.88 Å) and one longer (1.99 Å) Li–F bond length. V4+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with two equivalent VO2F4 octahedra. There is one shorter (1.74 Å) andmore »« less

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