Materials Data on LiCo6O7 by Materials Project

Abstract

LiCo6O7 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra and edges with twelve CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 2.17–2.19 Å. There are three inequivalent Co+2.17+ sites. In the first Co+2.17+ site, Co+2.17+ 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 two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.07–2.15 Å. In the second Co+2.17+ site, Co+2.17+ 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 two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. In the third Co+2.17+ site, Co+2.17+ 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 two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Co+2.17+ atoms to form a mixture of corner and edge-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Co+2.17+ atoms to form a mixture of corner and edge-sharing OCo6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to one Li1+ and five Co+2.17+ atoms to form a mixture of corner and edge-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one Li1+ and five Co+2.17+ atoms to form a mixture of corner and edge-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.