Materials Data on Li3V4O11F by Materials Project

doi:10.17188/1296145

Title: Materials Data on Li3V4O11F by Materials Project

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Abstract

Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–Omore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-765601

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; Li3V4O11F; F-Li-O-V

OSTI Identifier:: 1296145

DOI:: https://doi.org/10.17188/1296145

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                    The Materials Project. Materials Data on Li3V4O11F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296145.

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                    The Materials Project. Materials Data on Li3V4O11F by Materials Project.  United States.  doi:https://doi.org/10.17188/1296145

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                    The Materials Project. 2020.  
"Materials Data on Li3V4O11F by Materials Project".  United States.  doi:https://doi.org/10.17188/1296145.  https://www.osti.gov/servlets/purl/1296145. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1296145,

  title        = {Materials Data on Li3V4O11F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.75–2.33 Å. In the fourth V5+ site, V5+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. The V–F bond length is 2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. F1- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms.},

  doi          = {10.17188/1296145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296145

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