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Title: Materials Data on Li5La3Nb2O12 by Materials Project

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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554747
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li5La3Nb2O12; La-Li-Nb-O
OSTI Identifier:
1268075
DOI:
10.17188/1268075

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li5La3Nb2O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268075.
Persson, Kristin, & Project, Materials. Materials Data on Li5La3Nb2O12 by Materials Project. United States. doi:10.17188/1268075.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li5La3Nb2O12 by Materials Project". United States. doi:10.17188/1268075. https://www.osti.gov/servlets/purl/1268075. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268075,
title = {Materials Data on Li5La3Nb2O12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {4}
}

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