U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTiO2 by Materials Project
Abstract
LiTiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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 LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, 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 LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.07 Å) and two longer (2.10 Å) Ti–O bond lengths. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772030
- 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:
- 1301015
- DOI:
- https://doi.org/10.17188/1301015
Citation Formats
The Materials Project. Materials Data on LiTiO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301015.
The Materials Project. Materials Data on LiTiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1301015
The Materials Project. 2020.
"Materials Data on LiTiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1301015. https://www.osti.gov/servlets/purl/1301015. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1301015,
title = {Materials Data on LiTiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma 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 LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, 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 LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.07 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and one longer (2.10 Å) O–Li bond lengths. The O–Ti bond length is 2.10 Å. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Ti3+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.10 Å. Both O–Ti bond lengths are 2.07 Å.},
doi = {10.17188/1301015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}