U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li4Ti3O8 by Materials Project
Abstract
Li4Ti3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are two shorter (2.12 Å) and four longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.05 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (1.96 Å) and two longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti4+ atoms to form OLi3Ti3 octahedra that share corners with sixmore »
- Publication Date:
- Other Number(s):
- mp-758836
- 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; crystal structure; Li-O-Ti; Li4Ti3O8
- OSTI Identifier:
- 1291162
- DOI:
- https://doi.org/10.17188/1291162
Citation Formats
Materials Data on Li4Ti3O8 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1291162.
Materials Data on Li4Ti3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1291162
2017.
"Materials Data on Li4Ti3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1291162. https://www.osti.gov/servlets/purl/1291162. Pub date:Mon Jul 17 20:00:00 EDT 2017
@article{osti_1291162,
title = {Materials Data on Li4Ti3O8 by Materials Project},
abstractNote = {Li4Ti3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are two shorter (2.12 Å) and four longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.05 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (1.96 Å) and two longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti4+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with nine equivalent OLi3Ti2 square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi3Ti2 square pyramids.},
doi = {10.17188/1291162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}