Materials Data on Li5Ti8O16 by Materials Project

Abstract

Li5Ti8O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–77°. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–85°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two TiO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with eight TiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 1.94–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are eight inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the sixth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the seventh Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the eighth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, an edgeedge with one OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 trigonal bipyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with four OLi2Ti3 trigonal bipyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLi2Ti3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with three OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form distorted OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with two OLi2Ti3 trigonal bipyramids, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with three OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–31°. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ti+3.38+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.38+ atoms.