Materials Data on Li8Ti15O32 by Materials Project

Abstract

Li8Ti15O32 is Spinel-like structured and crystallizes in the trigonal R3m 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 twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–O bond lengths are 2.03 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 59–61°. There are one shorter (2.00 Å) and three longer (2.02 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 twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Li–O bond lengths are 2.01 Å. 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 56–63°. There are three shorter (1.99 Å) and one longer (2.03 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 three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the sixth 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 58–61°. There are one shorter (2.02 Å) and three longer (2.03 Å) Li–O bond lengths. In the seventh 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 56–63°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the eighth 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 57–60°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. 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 TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 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 three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.98 Å) and three longer (2.04 Å) Ti–O bond lengths. 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 and edges with six TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.03 Å) Ti–O bond lengths. 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, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 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, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 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 four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the seventh 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 is three shorter (1.98 Å) and three longer (2.01 Å) Ti–O bond length. There are sixteen 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 equivalent 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 in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.73+ atoms. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.73+ atoms. In the tenth 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 eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.73+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.73+ atoms. In the fifteenth 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 sixteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra.