DOI: 10.17188/1741652
title: Materials Data on Li4Ti5Co3O16 by Materials Project

description: Li4Ti5Co3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CoO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.02–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+2.67+ atom to form corner-sharing OLiTi2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+2.67+ atoms to form corner-sharing OLiTiCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+2.67+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Co tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+2.67+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Co tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted corner-sharing OLiTiCo2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom.