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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 triclinic P1 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 2.03–2.37 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 2.03–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 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 equivalentmore » NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.95–2.05 Å. 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 and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.99–2.19 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 2.07–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with four OLi2NbTe tetrahedra and edges with two OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the third 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 tetrahedra. 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 in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the sixth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra and an edgeedge with one OLi2NbTe tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the eleventh 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 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759998
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; Li4Nb(TeO4)3; Li-Nb-O-Te
OSTI Identifier:
1291548
DOI:
10.17188/1291548

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li4Nb(TeO4)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291548.
Persson, Kristin, & Project, Materials. Materials Data on Li4Nb(TeO4)3 by Materials Project. United States. doi:10.17188/1291548.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li4Nb(TeO4)3 by Materials Project". United States. doi:10.17188/1291548. https://www.osti.gov/servlets/purl/1291548. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1291548,
title = {Materials Data on Li4Nb(TeO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 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 2.03–2.37 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 2.03–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 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 and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.95–2.05 Å. 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 and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.99–2.19 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 2.07–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with four OLi2NbTe tetrahedra and edges with two OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the third 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 tetrahedra. 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 in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the sixth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra and an edgeedge with one OLi2NbTe tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the eleventh 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 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.},
doi = {10.17188/1291548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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