DOI: 10.17188/1298208
title: Materials Data on Li6Ti9O20 by Materials Project

description: Li6Ti9O20 is Spinel-like structured and crystallizes in the triclinic P1 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 53–64°. There are a spread of Li–O bond distances ranging from 1.97–2.06 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 57–61°. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. In the third 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 56–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 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 55–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. 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 56–60°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the sixth 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 2.11–2.14 Å. 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 55–64°. There are three shorter (2.00 Å) and one longer (2.03 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 56–60°. 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 two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. 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 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the eleventh 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 57–65°. There are a spread of Li–O bond distances ranging from 1.98–2.07 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 2.09–2.14 Å. There are eighteen 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 and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the second 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 1.85–2.14 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 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+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 a spread of Ti–O bond distances ranging from 1.99–2.02 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 1.91–2.09 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, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. 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, 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 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 a spread of Ti–O bond distances ranging from 1.96–2.04 Å. 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 a spread of Ti–O bond distances ranging from 1.96–2.04 Å. 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, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.08 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, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.08 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 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 1.91–2.07 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 1.89–2.05 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 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+3.78+ 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 a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the sixteenth 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 a spread of Ti–O bond distances ranging from 1.99–2.03 Å. In the seventeenth 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 1.86–2.16 Å. In the eighteenth 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 1.89–2.04 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. In the second 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 third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. 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 a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighth 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 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 in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. 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 in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. 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 distorted edge-sharing OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.78+ atoms. In the nineteenth 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 twentieth 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-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.78+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ti+3.78+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the twenty-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 twenty-fourth 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-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 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 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-l