DOI: 10.17188/1284222
title: Materials Data on Li5Ti12O24 by Materials Project

description: Li5Ti12O24 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are fifteen 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 58–60°. All Li–O bond lengths are 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 59–60°. 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 corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.00 Å) and three longer (2.02 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 twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the fifth 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 59–60°. All Li–O bond lengths are 2.02 Å. 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 octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 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 twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.02 Å) and one longer (2.04 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 octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the tenth 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 58–59°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the fourteenth 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 59–60°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the fifteenth 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°. All Li–O bond lengths are 2.02 Å. There are seventeen inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ 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 second Ti+3.58+ site, Ti+3.58+ 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 (2.00 Å) and three longer (2.01 Å) Ti–O bond lengths. In the third Ti+3.58+ site, Ti+3.58+ 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 1.98–2.02 Å. In the fourth Ti+3.58+ site, Ti+3.58+ 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 (2.03 Å) Ti–O bond lengths. In the fifth Ti+3.58+ site, Ti+3.58+ 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 1.97–2.04 Å. In the sixth Ti+3.58+ site, Ti+3.58+ 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 (2.03 Å) Ti–O bond lengths. In the seventh Ti+3.58+ site, Ti+3.58+ 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 two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. In the eighth Ti+3.58+ site, Ti+3.58+ 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 (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. In the ninth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.02 Å. In the tenth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.02 Å. In the eleventh Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.02 Å. In the twelfth Ti+3.58+ site, Ti+3.58+ 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 two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. In the thirteenth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.02 Å. In the fourteenth Ti+3.58+ site, Ti+3.58+ 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 fifteenth Ti+3.58+ site, Ti+3.58+ 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 (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the sixteenth Ti+3.58+ site, Ti+3.58+ 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 seventeenth Ti+3.58+ site, Ti+3.58+ 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. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ 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+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ 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 T-shaped geometry to three Ti+3.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.58+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.58+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ 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+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. Both O–Ti bond lengths are 2.02 Å. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. All O–Ti bond lengths are 2.02 Å. In the twenty-first O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. Both O–Ti bond lengths are 2.02 Å. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-sixth