Materials Data on Li3Ti4O8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1292328· OSTI ID:1292328

Li3Ti4O8 crystallizes in the monoclinic C2 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 TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. There are three inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 2.04–2.10 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six LiO6 octahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ti+3.25+ atoms to form OLiTi4 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLiTi4 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi2Ti3 square pyramids, edges with four OLi3Ti3 octahedra, and edges with four OLi3Ti2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1292328
• Report Number(s): mp-761891
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Ti
Li3Ti4O8
crystal structure