Materials Data on Li11Ti24O48 by Materials Project

Abstract

Li11Ti24O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to four O 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 Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Li–O bond lengths are 2.01 Å. In the third Li site, Li is bonded to four O 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 (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Li–O bond lengths are 2.01 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Li–O bond lengths are 2.01 Å. In the sixth Li site, Li is bonded to four O 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 (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O 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 1.97–2.04 Å. In the second Ti site, Ti is bonded to six O 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 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O 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 1.97–2.04 Å. In the fourth Ti site, Ti is bonded to six O 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 fifth Ti site, Ti is bonded to six O 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 1.97–2.04 Å. In the sixth Ti site, Ti is bonded to six O 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 seventh Ti site, Ti is bonded to six O 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 1.97–2.04 Å. In the eighth Ti site, Ti is bonded to six O 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 ninth Ti site, Ti is bonded to six O 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 tenth Ti site, Ti is bonded to six O 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. There are twenty-three inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.01 Å. In the third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the fifth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.01 Å. In the eighth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the ninth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the eleventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twelfth O site, O is bonded to one Li and three Ti 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 thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.02 Å. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. The O–Ti bond length is 1.97 Å. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Ti bond length is 2.02 Å. In the seventeenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. The O–Ti bond length is 1.97 Å. In the twentieth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. There are one shorter (2.01 Å) and two longer (2.02 Å) O–Ti bond lengths. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. There are two shorter (2.01 Å) and one longer (2.04 Å) O–Ti bond lengths.