Materials Data on LiCo7O8 by Materials Project

Abstract

LiCo7O8 is Caswellsilverite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.15 Å. There are two inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 2.13 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Co+2.14+ atoms to form OCo6 octahedra that share corners with six equivalent OCo6 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. In the fifth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the sixth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the seventh O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the eighth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the ninth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the tenth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. All O–Co bond lengths are 2.13 Å.