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Title: Materials Data on Li4Nb(TeO4)3 by Materials Project

Abstract

Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four 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 1.98–2.62 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 1.98–2.71 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, edges with three TeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spreadmore » of Li–O bond distances ranging from 2.01–2.40 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent NbO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.02–2.12 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756515
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; Li4Nb(TeO4)3; Li-Nb-O-Te
OSTI Identifier:
1290542
DOI:
https://doi.org/10.17188/1290542

Citation Formats

The Materials Project. Materials Data on Li4Nb(TeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290542.
The Materials Project. Materials Data on Li4Nb(TeO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1290542
The Materials Project. 2020. "Materials Data on Li4Nb(TeO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1290542. https://www.osti.gov/servlets/purl/1290542. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290542,
title = {Materials Data on Li4Nb(TeO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four 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 1.98–2.62 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 1.98–2.71 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, edges with three TeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent NbO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.02–2.12 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.},
doi = {10.17188/1290542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}