DOI: 10.17188/1297751
title: Materials Data on Li4Ti9O20 by Materials Project

description: Li4Ti9O20 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (1.97 Å) and one longer (2.10 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There is two shorter (1.98 Å) and two longer (2.01 Å) Li–O bond length. There are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, and edges with three OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with two equivalent OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, and edges with three OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti2 trigonal pyramids and edges with three OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atom