Materials Data on Li7Ti16O32 by Materials Project

Abstract

Li7Ti16O32 is Spinel-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 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 58–60°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 Å. There are three inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ 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+3.56+ site, Ti+3.56+ 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 third Ti+3.56+ site, Ti+3.56+ 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 five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ 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+3.56+ 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+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.56+ 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 trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.