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Title: Materials Data on Li2Zr2O5 by Materials Project

Abstract

Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Zr–O bond distances ranging from 2.00–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent OLi4Zr2 octahedra and edges with three equivalent OLi2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Zr4+ atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1097053
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; Li2Zr2O5; Li-O-Zr
OSTI Identifier:
1758706
DOI:
https://doi.org/10.17188/1758706

Citation Formats

The Materials Project. Materials Data on Li2Zr2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758706.
The Materials Project. Materials Data on Li2Zr2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1758706
The Materials Project. 2020. "Materials Data on Li2Zr2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1758706. https://www.osti.gov/servlets/purl/1758706. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758706,
title = {Materials Data on Li2Zr2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Zr–O bond distances ranging from 2.00–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent OLi4Zr2 octahedra and edges with three equivalent OLi2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Zr4+ atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1758706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}