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Title: Materials Data on Li4ZrNb(TeO6)2 by Materials Project

Abstract

Li4ZrNb(TeO6)2 is pyrite-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 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the second 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 1.97–2.55 Å. In the third 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 2.00–2.47 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 1.99–2.51 Å. Zr3+ 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 39–40°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 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 39–40°. There aremore » a spread of Nb–O bond distances ranging from 1.97–2.12 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 39–40°. There are a spread of Te–O bond distances ranging from 1.92–2.02 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 39–40°. There are a spread of Te–O bond distances ranging from 1.99–2.12 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 two Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. 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-756177
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; Li4ZrNb(TeO6)2; Li-Nb-O-Te-Zr
OSTI Identifier:
1290433
DOI:
https://doi.org/10.17188/1290433

Citation Formats

The Materials Project. Materials Data on Li4ZrNb(TeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290433.
The Materials Project. Materials Data on Li4ZrNb(TeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290433
The Materials Project. 2020. "Materials Data on Li4ZrNb(TeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290433. https://www.osti.gov/servlets/purl/1290433. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290433,
title = {Materials Data on Li4ZrNb(TeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4ZrNb(TeO6)2 is pyrite-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 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the second 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 1.97–2.55 Å. In the third 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 2.00–2.47 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 1.99–2.51 Å. Zr3+ 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 39–40°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 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 39–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 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 39–40°. There are a spread of Te–O bond distances ranging from 1.92–2.02 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 39–40°. There are a spread of Te–O bond distances ranging from 1.99–2.12 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 two Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom.},
doi = {10.17188/1290433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}