Materials Data on LiVO3 by Materials Project

doi:10.17188/1194380

Title: Materials Data on LiVO3 by Materials Project

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Abstract

LiVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the second 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 2.02–2.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry tomore » two Li1+ and one V5+ atom.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-19373

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; LiVO3; Li-O-V

OSTI Identifier:: 1194380

DOI:: https://doi.org/10.17188/1194380

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                    The Materials Project. Materials Data on LiVO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194380.

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                    The Materials Project. Materials Data on LiVO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194380

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                    The Materials Project. 2020.  
"Materials Data on LiVO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194380.  https://www.osti.gov/servlets/purl/1194380. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1194380,

  title        = {Materials Data on LiVO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the second 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 2.02–2.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom.},

  doi          = {10.17188/1194380},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194380

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