Materials Data on Li9Ti5(SiO8)2 by Materials Project
Li9Ti5(SiO8)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one SiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with five TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with five TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Li–O bond distances ranging from 2.05–2.08 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with five TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ti–O bond distances ranging from 2.04–2.17 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.05 Å) and four longer (2.08 Å) Ti–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Si–O bond distances ranging from 1.81–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4TiSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Li1+, one Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4TiSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Ti2Si octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to three Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Ti2Si octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six OLi4TiSi octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
- 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:
- 1296724
- Report Number(s):
- mp-766170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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