Materials Data on LiV2O5 by Materials Project

doi:10.17188/1193669

Title: Materials Data on LiV2O5 by Materials Project

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Abstract

LiV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.67 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form distorted OLi2V2 tetrahedra that share corners with two equivalent OLi2V2 tetrahedra, corners with two equivalent OLiV3 trigonal pyramids, and edges with four equivalent OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.50+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLi2V2 tetrahedra, corners with three equivalent OLiV3 trigonal pyramids, edges with two equivalent OLi2V2 tetrahedra, and edges with two equivalent OLiV3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Wed Aug 28 00:00:00 EDT 2019

Other Number(s):: mp-18934

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; LiV2O5; Li-O-V

OSTI Identifier:: 1193669

DOI:: https://doi.org/10.17188/1193669

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                    The Materials Project. Materials Data on LiV2O5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1193669.

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                    The Materials Project. Materials Data on LiV2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193669

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                    The Materials Project. 2019.  
"Materials Data on LiV2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193669.  https://www.osti.gov/servlets/purl/1193669. Pub date:Wed Aug 28 00:00:00 EDT 2019

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@article{osti_1193669,

  title        = {Materials Data on LiV2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.67 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form distorted OLi2V2 tetrahedra that share corners with two equivalent OLi2V2 tetrahedra, corners with two equivalent OLiV3 trigonal pyramids, and edges with four equivalent OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.50+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLi2V2 tetrahedra, corners with three equivalent OLiV3 trigonal pyramids, edges with two equivalent OLi2V2 tetrahedra, and edges with two equivalent OLiV3 trigonal pyramids.},

  doi          = {10.17188/1193669},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Aug 28 00:00:00 EDT 2019},

  month        = {Wed Aug 28 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1193669

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