Materials Data on Li3Co13O16 by Materials Project

Abstract

Li3Co13O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, and edges with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.10 Å) and four longer (2.15 Å) Li–O bond lengths. 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, and edges with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. There are seven inequivalent Co+2.23+ sites. In the first Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with three LiO6 octahedra, and edges with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with three LiO6 octahedra, and edges with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. In the third Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. In the fourth Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with three LiO6 octahedra, and edges with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.09–2.12 Å. In the fifth Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with three LiO6 octahedra, and edges with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the sixth Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. In the seventh Co+2.23+ site, Co+2.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to two Li1+ and four Co+2.23+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to one Li1+ and five Co+2.23+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.