Materials Data on Li8Ti2O7 by Materials Project

Abstract

Li8Ti2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.65 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with three TiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.95 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.85–1.98 Å. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti3+ atom. In the second O2- site, O2- is bonded to four Li1+ and two Ti3+ atoms to form a mixture of distorted edge and face-sharing OLi4Ti2 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Ti3+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Ti3+ atom to form distorted OLi5Ti octahedra that share corners with two equivalent OLi5Ti octahedra and a faceface with one OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 59–71°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti3+ atom. In the sixth O2- site, O2- is bonded to five Li1+ and one Ti3+ atom to form distorted OLi5Ti octahedra that share corners with two equivalent OLi5Ti octahedra and edges with two OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 59–71°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti3+ atom.