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Title: Materials Data on Li8ZrO6 by Materials Project

Abstract

Li8ZrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.44 Å) Li–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a 7-coordinate geometry tomore » six Li1+ and one Zr4+ atom.« less

Publication Date:
Other Number(s):
mp-755225
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:
1289839
DOI:
10.17188/1289839

Citation Formats

The Materials Project. Materials Data on Li8ZrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289839.
The Materials Project. Materials Data on Li8ZrO6 by Materials Project. United States. doi:10.17188/1289839.
The Materials Project. 2020. "Materials Data on Li8ZrO6 by Materials Project". United States. doi:10.17188/1289839. https://www.osti.gov/servlets/purl/1289839. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289839,
title = {Materials Data on Li8ZrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8ZrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.44 Å) Li–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Zr4+ atom.},
doi = {10.17188/1289839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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