U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTiSiO4 by Materials Project
Abstract
LiTiSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-753580
- 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; LiTiSiO4; Li-O-Si-Ti
- OSTI Identifier:
- 1289064
- DOI:
- https://doi.org/10.17188/1289064
Citation Formats
The Materials Project. Materials Data on LiTiSiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289064.
The Materials Project. Materials Data on LiTiSiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289064
The Materials Project. 2020.
"Materials Data on LiTiSiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289064. https://www.osti.gov/servlets/purl/1289064. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289064,
title = {Materials Data on LiTiSiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra.},
doi = {10.17188/1289064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}