U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3TiF6 by Materials Project
Abstract
Li3TiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Li–F bond lengths are 2.77 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.96 Å. F1- is bonded in a linear geometry to five Li1+ and one Ti3+ atom.
- Publication Date:
- Other Number(s):
- mp-1111280
- 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; F-Li-Ti; Li3TiF6; crystal structure
- OSTI Identifier:
- 1652488
- DOI:
- https://doi.org/10.17188/1652488
Citation Formats
Materials Data on Li3TiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652488.
Materials Data on Li3TiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1652488
2020.
"Materials Data on Li3TiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1652488. https://www.osti.gov/servlets/purl/1652488. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1652488,
title = {Materials Data on Li3TiF6 by Materials Project},
abstractNote = {Li3TiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Li–F bond lengths are 2.77 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.96 Å. F1- is bonded in a linear geometry to five Li1+ and one Ti3+ atom.},
doi = {10.17188/1652488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}