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Title: Materials Data on Li2ZrO3 by Materials Project

Abstract

Li2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent ZrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent ZrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.08–2.41 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å.more » There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.« less

Authors:
Publication Date:
Other Number(s):
mp-4156
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; Li2ZrO3; Li-O-Zr
OSTI Identifier:
1207897
DOI:
https://doi.org/10.17188/1207897

Citation Formats

The Materials Project. Materials Data on Li2ZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207897.
The Materials Project. Materials Data on Li2ZrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1207897
The Materials Project. 2020. "Materials Data on Li2ZrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1207897. https://www.osti.gov/servlets/purl/1207897. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1207897,
title = {Materials Data on Li2ZrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent ZrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent ZrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.08–2.41 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.},
doi = {10.17188/1207897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}