Materials Data on Li4Ti3(CoO4)3 by Materials Project

Abstract

Li4Ti3(CoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two TiO6 octahedra, edges with four CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are two 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 six LiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.93–2.01 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 six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Co+2.67+ atoms to form OLi2TiCo2 square pyramids that share a cornercorner with one OLi3TiCo2 octahedra, corners with three OLi2TiCo2 square pyramids, corners with three equivalent OLi2TiCo2 trigonal bipyramids, edges with two equivalent OLi3TiCo2 octahedra, edges with four OLi2TiCo2 square pyramids, and an edgeedge with one OLi2TiCo2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to two Li1+, two equivalent Ti4+, and one Co+2.67+ atom to form distorted OLi2Ti2Co square pyramids that share corners with four OLi2TiCo2 square pyramids, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with two equivalent OLi3TiCo2 octahedra, edges with four OLi2TiCo2 square pyramids, and edges with two equivalent OLi2TiCo2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi3TiCo2 octahedra that share corners with four equivalent OLi3TiCo2 octahedra, a cornercorner with one OLi2TiCo2 square pyramid, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with eight OLi2TiCo2 square pyramids, and edges with two equivalent OLi2TiCo2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, two Ti4+, and one Co+2.67+ atom to form OLi2Ti2Co square pyramids that share corners with seven OLi2TiCo2 square pyramids, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with four equivalent OLi3TiCo2 octahedra, edges with two OLi2TiCo2 square pyramids, and an edgeedge with one OLi2TiCo2 trigonal bipyramid. In the fifth 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 sixth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted OLi2TiCo2 trigonal bipyramids that share a cornercorner with one OLi3TiCo2 octahedra, corners with five OLi2TiCo2 square pyramids, a cornercorner with one OLi2TiCo2 trigonal bipyramid, edges with two equivalent OLi3TiCo2 octahedra, edges with four OLi2TiCo2 square pyramids, and an edgeedge with one OLi2TiCo2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 17°.