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Title: Materials Data on Li4ZrO4 by Materials Project

Abstract

Li4ZrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form distorted corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Zr4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-756344
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; Li4ZrO4; Li-O-Zr
OSTI Identifier:
1290484
DOI:
https://doi.org/10.17188/1290484

Citation Formats

The Materials Project. Materials Data on Li4ZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290484.
The Materials Project. Materials Data on Li4ZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1290484
The Materials Project. 2020. "Materials Data on Li4ZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1290484. https://www.osti.gov/servlets/purl/1290484. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290484,
title = {Materials Data on Li4ZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4ZrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form distorted corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Zr4+ atom.},
doi = {10.17188/1290484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}