Materials Data on LiV4O8 by Materials Project

doi:10.17188/1706848

Title: Materials Data on LiV4O8 by Materials Project

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Abstract

LiV4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.10 Å) Li–O bond length. There are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two V+3.75+ atoms. In the second O2- site, O2- is bonded to four V+3.75+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.75+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1210897

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; LiV4O8; Li-O-V

OSTI Identifier:: 1706848

DOI:: https://doi.org/10.17188/1706848

Citation Formats


                    The Materials Project. Materials Data on LiV4O8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1706848.

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                    The Materials Project. Materials Data on LiV4O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706848

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                    The Materials Project. 2019.  
"Materials Data on LiV4O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706848.  https://www.osti.gov/servlets/purl/1706848. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1706848,

  title        = {Materials Data on LiV4O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiV4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.10 Å) Li–O bond length. There are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two V+3.75+ atoms. In the second O2- site, O2- is bonded to four V+3.75+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.75+ atoms.},

  doi          = {10.17188/1706848},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1706848

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