Materials Data on Li4NbO4 by Materials Project

doi:10.17188/1290572

Title: Materials Data on Li4NbO4 by Materials Project

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Abstract

Li4NbO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. Nb4+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing OLi4Nb trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb4+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-756628

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; Li4NbO4; Li-Nb-O

OSTI Identifier:: 1290572

DOI:: https://doi.org/10.17188/1290572

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                    The Materials Project. Materials Data on Li4NbO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290572.

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                    The Materials Project. Materials Data on Li4NbO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290572

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                    The Materials Project. 2020.  
"Materials Data on Li4NbO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290572.  https://www.osti.gov/servlets/purl/1290572. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290572,

  title        = {Materials Data on Li4NbO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4NbO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. Nb4+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing OLi4Nb trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb4+ atom.},

  doi          = {10.17188/1290572},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290572

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