Materials Data on Li4Ti3O8 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1291162
- Report Number(s):
- mp-758836
- Country of Publication:
- United States
- Language:
- English
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