U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTi(SiO3)2 by Materials Project
Abstract
LiTiSi2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 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 five SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.26 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra andmore »
- Publication Date:
- Other Number(s):
- mp-757048
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Li-O-Si-Ti; LiTi(SiO3)2; crystal structure
- OSTI Identifier:
- 1290691
- DOI:
- https://doi.org/10.17188/1290691
Citation Formats
Materials Data on LiTi(SiO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290691.
Materials Data on LiTi(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290691
2020.
"Materials Data on LiTi(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290691. https://www.osti.gov/servlets/purl/1290691. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1290691,
title = {Materials Data on LiTi(SiO3)2 by Materials Project},
abstractNote = {LiTiSi2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 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 five SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.26 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.},
doi = {10.17188/1290691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}