DOI: 10.17188/1300353
title: Materials Data on Li5Co7O16 by Materials Project

description: Li5Co7O16 is Spinel-like structured and crystallizes in the monoclinic P2_1 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 LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are seven inequivalent Co+3.86+ sites. In the first Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. In the third Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fourth Co+3.86+ site, Co+3.86+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the sixth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the seventh Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with four OLi2Co2 trigonal pyramids, and edges with two OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Co+3.86+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.86+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two equivalent OLiCo3 tetrahedra, corners with six OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share corners with two equivalent OLiCo3 tetrahedra, corners with six OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.86+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.86+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.86+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with ten OLi2Co2 trigonal pyramids, and an edgeedge with one OLiCo3 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLi2Co2 trigonal pyramids, and edges with three OLi2Co2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.86+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with five OLi2Co2 trigonal pyramids, and edges with two OLi2Co2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eleven OLi2Co2 trigonal pyramids, and an edgeedge with one OLi2Co2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+3.86+ atoms. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Co+3.86+ atoms to form distorted OLi2Co2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with ten OLi2Co2 trigonal pyramids, and an edgeedge with one OLi2Co2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.86+ atoms.