Materials Data on LiTi3O4 by Materials Project
LiTi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.99 Å) and four longer (2.10 Å) Li–O bond lengths. There are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.18 Å) Ti–O bond lengths. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Ti+2.33+ atoms to form a mixture of corner and edge-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Ti+2.33+ atoms to form OLiTi5 octahedra that share corners with six equivalent OLiTi5 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1312132
- Report Number(s):
- mp-867744
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li3Ti4O8 by Materials Project
Materials Data on LiTiO2 by Materials Project
Materials Data on LiTiO2 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1288909
Materials Data on LiTiO2 by Materials Project
Dataset
·
Mon May 04 00:00:00 EDT 2020
·
OSTI ID:1731245
Materials Data on LiTiO2 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1301015