Materials Data on Li5La3Nb2O12 by Materials Project

doi:10.17188/1268075

Title: Materials Data on Li5La3Nb2O12 by Materials Project

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Abstract

Li5La3Nb2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–O bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent O2- atoms. All Li–La bond lengths are 2.32 Å. All Li–O bond lengths are 2.14 Å. La3+ is bonded in a 10-coordinate geometry to two equivalent Li1+ and eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent La3+, and one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-554747

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; Li5La3Nb2O12; La-Li-Nb-O

OSTI Identifier:: 1268075

DOI:: https://doi.org/10.17188/1268075

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                    The Materials Project. Materials Data on Li5La3Nb2O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268075.

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                    The Materials Project. Materials Data on Li5La3Nb2O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268075

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                    The Materials Project. 2020.  
"Materials Data on Li5La3Nb2O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268075.  https://www.osti.gov/servlets/purl/1268075. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268075,

  title        = {Materials Data on Li5La3Nb2O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5La3Nb2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–O bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent O2- atoms. All Li–La bond lengths are 2.32 Å. All Li–O bond lengths are 2.14 Å. La3+ is bonded in a 10-coordinate geometry to two equivalent Li1+ and eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent La3+, and one Nb5+ atom.},

  doi          = {10.17188/1268075},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268075

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