Materials Data on LiTiSiO4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1289064
- Report Number(s):
- mp-753580
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiTiSiO4 by Materials Project
Materials Data on LiTiSiO4 by Materials Project