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Title: Materials Data on Li8ZrO6 by Materials Project

Abstract

Li8ZrO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZrO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZrO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.97 Å) and one longer (2.12 Å) Li–O bond lengths. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom tomore » form corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Zr4+ atom.« less

Publication Date:
Other Number(s):
mp-770648
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; Li8ZrO6; Li-O-Zr
OSTI Identifier:
1299958
DOI:
https://doi.org/10.17188/1299958

Citation Formats

The Materials Project. Materials Data on Li8ZrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299958.
The Materials Project. Materials Data on Li8ZrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1299958
The Materials Project. 2020. "Materials Data on Li8ZrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1299958. https://www.osti.gov/servlets/purl/1299958. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299958,
title = {Materials Data on Li8ZrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8ZrO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZrO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZrO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.97 Å) and one longer (2.12 Å) Li–O bond lengths. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form corner-sharing OLi4Zr trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Zr4+ atom.},
doi = {10.17188/1299958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}