DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2ZrTeO6 by Materials Project

Abstract

Li2ZrTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 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 three shorter (2.04 Å) and three longer (2.44 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.33 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (2.08 Å) and three longer (2.16 Å) Zr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Zr4+, and one Te6+ atom. In the second O2- site, O2- is bondedmore » in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom.« less

Publication Date:
Other Number(s):
mp-6782
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; Li2ZrTeO6; Li-O-Te-Zr
OSTI Identifier:
1283433
DOI:
https://doi.org/10.17188/1283433

Citation Formats

The Materials Project. Materials Data on Li2ZrTeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283433.
The Materials Project. Materials Data on Li2ZrTeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1283433
The Materials Project. 2020. "Materials Data on Li2ZrTeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1283433. https://www.osti.gov/servlets/purl/1283433. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1283433,
title = {Materials Data on Li2ZrTeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2ZrTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 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 three shorter (2.04 Å) and three longer (2.44 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.33 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (2.08 Å) and three longer (2.16 Å) Zr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Zr4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom.},
doi = {10.17188/1283433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}