Materials Data on Li2Ti3CoO8 by Materials Project

Abstract

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Li–O bond lengths are 2.01 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Co–O bond lengths are 2.12 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ 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+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ 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 seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Li bond length is 2.01 Å. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.92 Å. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with two OLiTi2Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the fourteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.99 Å. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with two OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.99 Å. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Ti bond length is 1.93 Å. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. Both O–Ti bond lengths are 2.04 Å. In the eighteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.92 Å. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. There are one shorter (2.04 Å) and one longer (2.05 Å) O–Ti bond lengths. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.94 Å. In the twenty-third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ 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 twenty-eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids.