Materials Data on Li4Co13O28 by Materials Project

Abstract

Li4Co13O28 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 six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. There are thirteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Co–O bond distances ranging from 1.79–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with three LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Co–O bond distances ranging from 1.78–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Co–O bond distances ranging from 1.85–1.92 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form OLiCo3 trigonal pyramids that share edges with two OLi2Co3 square pyramids and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share a cornercorner with one OLi2Co3 square pyramid and edges with two OLiCo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share a cornercorner with one OLi2Co3 square pyramid, a cornercorner with one OLiCo3 trigonal pyramid, and an edgeedge with one OLiCo3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLi2Co3 square pyramid, an edgeedge with one OLi2Co3 square pyramid, and an edgeedge with one OLiCo3 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co4+ atoms.