Materials Data on Li2Nb4O11 by Materials Project

doi:10.17188/1301042

Title: Materials Data on Li2Nb4O11 by Materials Project

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Abstract

Li2Nb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with six equivalent LiO4 trigonal pyramids. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-772073

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; Li2Nb4O11; Li-Nb-O

OSTI Identifier:: 1301042

DOI:: https://doi.org/10.17188/1301042

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                    The Materials Project. Materials Data on Li2Nb4O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301042.

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                    The Materials Project. Materials Data on Li2Nb4O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301042

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                    The Materials Project. 2020.  
"Materials Data on Li2Nb4O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301042.  https://www.osti.gov/servlets/purl/1301042. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301042,

  title        = {Materials Data on Li2Nb4O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Nb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with six equivalent LiO4 trigonal pyramids. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Nb5+ atoms to form distorted corner-sharing OLiNb3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms.},

  doi          = {10.17188/1301042},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301042

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