Materials Data on Li4Ti5O12 by Materials Project

Abstract

Li4Ti5O12 is Spinel-like 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 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third 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 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth 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 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. 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 2.11–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh 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 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the eighth 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 2.10–2.16 Å. There are ten inequivalent Ti4+ sites. In the first 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 1.89–2.05 Å. In the second 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 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six 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 1.95–2.00 Å. In the fourth 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 1.89–2.07 Å. In the fifth 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 1.85–2.18 Å. In the sixth 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 1.90–2.05 Å. In the seventh 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 1.86–2.17 Å. In the eighth 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 1.86–2.16 Å. In the ninth 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 1.89–2.06 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six 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 1.96–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. 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 to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra.