U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3HfO3 by Materials Project
Abstract
Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-757794
- 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; Hf-Li-O; Li3HfO3; crystal structure
- OSTI Identifier:
- 1290892
- DOI:
- https://doi.org/10.17188/1290892
Citation Formats
Materials Data on Li3HfO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290892.
Materials Data on Li3HfO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290892
2020.
"Materials Data on Li3HfO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290892. https://www.osti.gov/servlets/purl/1290892. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1290892,
title = {Materials Data on Li3HfO3 by Materials Project},
abstractNote = {Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.},
doi = {10.17188/1290892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}