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Title: Materials Data on Li3ZrNb(TeO6)2 by Materials Project

Abstract

Li3ZrNb(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 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 2.00–2.43 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 1.96–2.51 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. Nb5+ 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 31–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to formmore » TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb5+, and one Te6+ 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+, one Nb5+, and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-754249
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; Li3ZrNb(TeO6)2; Li-Nb-O-Te-Zr
OSTI Identifier:
1289318
DOI:
https://doi.org/10.17188/1289318

Citation Formats

The Materials Project. Materials Data on Li3ZrNb(TeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289318.
The Materials Project. Materials Data on Li3ZrNb(TeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1289318
The Materials Project. 2020. "Materials Data on Li3ZrNb(TeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1289318. https://www.osti.gov/servlets/purl/1289318. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289318,
title = {Materials Data on Li3ZrNb(TeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3ZrNb(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 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 2.00–2.43 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 1.96–2.51 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. Nb5+ 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 31–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb5+, and one Te6+ 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+, one Nb5+, and one Te6+ atom.},
doi = {10.17188/1289318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}