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DOE OSTI2020

Materials Data on Li7Ti11O24 by Materials Project

Li7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second 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 four shorter (2.10 Å) and two longer (2.13 Å) Li–O bond lengths. In the third 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 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the second Ti+3.73+ site, Ti+3.73+ 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 1.87–2.11 Å. In the third Ti+3.73+ site, Ti+3.73+ 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 equivalent TiO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.73+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Ti11O24 by Materials Project

Li7Ti11O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. There are seven inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the sixth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the seventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti+3.73+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, and edges with two OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with two OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti+3.73+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 tetrahedra, corners with two OLiTi3 trigonal pyramids, and edges with two OLi2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with four OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.73+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, corners with two equivalent OLi2Ti2 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.73+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLiTi3 tetrahedra, corners with two OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, an edgeedge with one OLiTi3 tetrahedra, and edges with two OLiTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.73+ atoms to form OLi3Ti2 square pyramids that share corners with two equivalent OLi2Ti2 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLi2Ti2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.73+ atoms to form OLi2Ti3 square pyramids that share corners with two OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, edges with two OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.73+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.73+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with four OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Ti11O24 by Materials Project

Li7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 1.98–2.02 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 56–61°. All Li–O bond lengths are 2.02 Å. In the third 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 56–63°. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the fourth 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. All Li–O bond lengths are 2.11 Å. There are five inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ 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 1.93–2.06 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the third Ti+3.73+ site, Ti+3.73+ 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 1.91–2.07 Å. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Ti–O bond lengths. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.73+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗