Materials Data on Li3Fe(CoO2)4 by Materials Project
Li3Fe(CoO2)4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m 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 six equivalent CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.18 Å) and four longer (2.21 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is two shorter (1.97 Å) and four longer (2.01 Å) Fe–O bond length. There are three inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.09 Å) and four longer (2.11 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.06 Å) and four longer (2.12 Å) Co–O bond lengths. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+2.50+ atoms to form OLi3FeCo2 octahedra that share corners with six equivalent OLi3FeCo2 octahedra and edges with twelve OLi2FeCo3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and three Co+2.50+ atoms to form OLi2FeCo3 octahedra that share corners with six equivalent OLi2FeCo3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.50+ atoms to form OLi2Co4 octahedra that share corners with six equivalent OLi2Co4 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedral tilt angles are 0°.