DOI: 10.17188/1284219
title: Materials Data on Li6Ti9O20 by Materials Project

description: Li6Ti9O20 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve 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 49–64°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the second 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 55–68°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the third 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 53–62°. There are a spread of Li–O bond distances ranging from 1.94–2.23 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 54–71°. There is one shorter (1.90 Å) and three longer (2.04 Å) Li–O bond length. 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 56–62°. There are three shorter (2.02 Å) and one longer (2.07 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 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the seventh 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 a spread of Li–O bond distances ranging from 1.99–2.30 Å. 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 two shorter (2.01 Å) and two 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 two shorter (2.01 Å) and two 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 octahedral tilt angles are 59°. There are two shorter (2.01 Å) and two 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 three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the twelfth 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 a spread of Li–O bond distances ranging from 2.08–2.15 Å. There are fourteen inequivalent Ti+3.78+ sites. In the first Ti+3.78+ site, Ti+3.78+ 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 1.94–2.03 Å. In the second Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form distorted 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 1.81–2.22 Å. In the third Ti+3.78+ site, Ti+3.78+ 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 1.95–2.06 Å. In the fourth Ti+3.78+ site, Ti+3.78+ 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 1.89–2.09 Å. In the fifth Ti+3.78+ site, Ti+3.78+ 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 1.89–2.09 Å. In the sixth Ti+3.78+ site, Ti+3.78+ 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 seventh Ti+3.78+ site, Ti+3.78+ 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 (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the eighth Ti+3.78+ site, Ti+3.78+ 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 ninth Ti+3.78+ site, Ti+3.78+ 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 tenth Ti+3.78+ site, Ti+3.78+ 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+3.78+ site, Ti+3.78+ 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 twelfth Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.02 Å. In the thirteenth Ti+3.78+ site, Ti+3.78+ 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 TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the fourteenth Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.78+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ 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 one Li1+ and three Ti+3.78+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ 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+3.78+ 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 Ti+3.78+ 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 Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ 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+3.78+ 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 Ti+3.78+ 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 Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. In the nineteenth O2- site, O2- is bonded to two Li1+ and two equivalent Ti+3.78+ atoms to form corner-sharing OLi2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.78+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form a mixture of edge and corner-sharing OLiTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and two equivalent Ti+3.78+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, and edges with two equivalent OLi2Ti2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. In the thirtieth O2- site, O2- is bonded to two Li1+ and two Ti+3.78+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids.