U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li8HfO6 by Materials Project
Abstract
Li8HfO6 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 HfO4 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 1.96–2.10 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 1.97–2.40 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 HfO4 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. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Hf–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-770645
- 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; Li8HfO6; Hf-Li-O
- OSTI Identifier:
- 1299955
- DOI:
- https://doi.org/10.17188/1299955
Citation Formats
The Materials Project. Materials Data on Li8HfO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1299955.
The Materials Project. Materials Data on Li8HfO6 by Materials Project. United States. doi:https://doi.org/10.17188/1299955
The Materials Project. 2020.
"Materials Data on Li8HfO6 by Materials Project". United States. doi:https://doi.org/10.17188/1299955. https://www.osti.gov/servlets/purl/1299955. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299955,
title = {Materials Data on Li8HfO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8HfO6 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 HfO4 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 1.96–2.10 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 1.97–2.40 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 HfO4 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. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Hf–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form corner-sharing OLi4Hf 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 Hf4+ atom.},
doi = {10.17188/1299955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}