U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-755225
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Li-O-Zr; Li8ZrO6; crystal structure
- OSTI Identifier:
- 1289839
- DOI:
- https://doi.org/10.17188/1289839
Citation Formats
Materials Data on Li8ZrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289839.
Materials Data on Li8ZrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1289839
2020.
"Materials Data on Li8ZrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1289839. https://www.osti.gov/servlets/purl/1289839. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1289839,
title = {Materials Data on Li8ZrO6 by 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}
}