Materials Data on Li9Co7O16 by Materials Project

Abstract

Li9Co7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. There are four inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.89–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.