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Title: Materials Data on Li2Zr2O5 by Materials Project

Abstract

Li2Zr2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted OLiZr3 trigonal pyramids that share a cornercorner with one OLi4Zr2 octahedra, corners with four equivalent OLiZr3 trigonal pyramids, edges with two equivalent OLi4Zr2 octahedra, and an edgeedge with one OLiZr3 trigonal pyramid. The corner-sharing octahedral tilt angles are 89°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share corners with two equivalent OLiZr3 trigonal pyramids, edges with two equivalent OLi4Zr2 octahedra, and edges with four equivalentmore » OLiZr3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-756406
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; Li2Zr2O5; Li-O-Zr
OSTI Identifier:
1290502
DOI:
https://doi.org/10.17188/1290502

Citation Formats

The Materials Project. Materials Data on Li2Zr2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290502.
The Materials Project. Materials Data on Li2Zr2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1290502
The Materials Project. 2020. "Materials Data on Li2Zr2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1290502. https://www.osti.gov/servlets/purl/1290502. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290502,
title = {Materials Data on Li2Zr2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Zr2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted OLiZr3 trigonal pyramids that share a cornercorner with one OLi4Zr2 octahedra, corners with four equivalent OLiZr3 trigonal pyramids, edges with two equivalent OLi4Zr2 octahedra, and an edgeedge with one OLiZr3 trigonal pyramid. The corner-sharing octahedral tilt angles are 89°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zr4+ atoms to form distorted OLi4Zr2 octahedra that share corners with two equivalent OLiZr3 trigonal pyramids, edges with two equivalent OLi4Zr2 octahedra, and edges with four equivalent OLiZr3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1290502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}