Materials Data on LiTiO2 by Materials Project
Abstract
LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 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 equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedralmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222301
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiTiO2; Li-O-Ti
- OSTI Identifier:
- 1731245
- DOI:
- https://doi.org/10.17188/1731245
Citation Formats
The Materials Project. Materials Data on LiTiO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731245.
The Materials Project. Materials Data on LiTiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1731245
The Materials Project. 2020.
"Materials Data on LiTiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1731245. https://www.osti.gov/servlets/purl/1731245. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1731245,
title = {Materials Data on LiTiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 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 equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1731245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}