Materials Data on Li4(CoO2)7 by Materials Project

Li4(CoO2)7 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 distorted LiO6 octahedra that share corners with six CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.16–2.37 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. There are seven inequivalent Co+3.43+ sites. In the first Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one 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 fourth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the fifth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the sixth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the seventh Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share corners with four OLi2Co3 trigonal bipyramids, a cornercorner with one OLiCo3 trigonal pyramid, and edges with two OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form distorted OLi2Co3 trigonal bipyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share corners with two OLiCo3 trigonal pyramids and edges with three OLi2Co3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share corners with two OLi2Co3 trigonal bipyramids, corners with two OLiCo3 trigonal pyramids, and edges with two OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, corners with two OLiCo3 trigonal pyramids, and edges with three OLi2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share corners with two equivalent OLi2Co3 trigonal bipyramids, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms.