Materials Data on Li2Ti3O7 by Materials Project

Abstract

Li2Ti3O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with five equivalent TiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with five equivalent LiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Ti–O bond distances ranging from 1.82–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with six OLi2Ti2 tetrahedra, corners with four equivalent OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with seven OLi2Ti2 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti2 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with six equivalent OLi2Ti2 tetrahedra and corners with six equivalent OLiTi3 trigonal pyramids.