skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiZr2O4 by Materials Project

Abstract

LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Zr–O bond distances ranging from 2.18–2.23 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Zr+3.50+ atoms to form distorted corner-sharing OLiZr3 tetrahedra.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1300053
Report Number(s):
mp-770731
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiZr2O4; Li-O-Zr

Citation Formats

The Materials Project. Materials Data on LiZr2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300053.
The Materials Project. Materials Data on LiZr2O4 by Materials Project. United States. https://doi.org/10.17188/1300053
The Materials Project. 2020. "Materials Data on LiZr2O4 by Materials Project". United States. https://doi.org/10.17188/1300053. https://www.osti.gov/servlets/purl/1300053.
@article{osti_1300053,
title = {Materials Data on LiZr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Zr–O bond distances ranging from 2.18–2.23 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Zr+3.50+ atoms to form distorted corner-sharing OLiZr3 tetrahedra.},
doi = {10.17188/1300053},
url = {https://www.osti.gov/biblio/1300053}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}