Materials Data on LiLaNb4O12 by Materials Project

doi:10.17188/1302795

Title: Materials Data on LiLaNb4O12 by Materials Project

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Abstract

LiLaNb4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.81 Å) Li–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.81 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-775122

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; LiLaNb4O12; La-Li-Nb-O

OSTI Identifier:: 1302795

DOI:: https://doi.org/10.17188/1302795

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                    The Materials Project. Materials Data on LiLaNb4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302795.

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                    The Materials Project. Materials Data on LiLaNb4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302795

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                    The Materials Project. 2020.  
"Materials Data on LiLaNb4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302795.  https://www.osti.gov/servlets/purl/1302795. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1302795,

  title        = {Materials Data on LiLaNb4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiLaNb4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.81 Å) Li–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.81 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1302795},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1302795

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