Materials Data on Li3Ti4O8 by Materials Project

Abstract

Li3Ti4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. There are four 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 TiO6 octahedra, edges with three TiO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 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 three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with five OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with five OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with four OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with four OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids.