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Title: Materials Data on Li6La3Nb2O12 by Materials Project

Abstract

Li6La3Nb2O12 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.61 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.62 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longermore » (2.08 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the third O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–57°.« less

Authors:
Publication Date:
Other Number(s):
mp-778808
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; Li6La3Nb2O12; La-Li-Nb-O
OSTI Identifier:
1305797
DOI:
https://doi.org/10.17188/1305797

Citation Formats

The Materials Project. Materials Data on Li6La3Nb2O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305797.
The Materials Project. Materials Data on Li6La3Nb2O12 by Materials Project. United States. doi:https://doi.org/10.17188/1305797
The Materials Project. 2020. "Materials Data on Li6La3Nb2O12 by Materials Project". United States. doi:https://doi.org/10.17188/1305797. https://www.osti.gov/servlets/purl/1305797. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305797,
title = {Materials Data on Li6La3Nb2O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6La3Nb2O12 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.61 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.62 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.08 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the third O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–57°.},
doi = {10.17188/1305797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}