Li4FeCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with eight equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted.
Li4FeCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(1)-O(2) bond lengths are 2.12 Å. All Li(1)-O(1) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li(2)-O(1) bond lengths are 2.15 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Fe(1)-O(1) bond lengths are 1.97 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Co(1)-O(2) bond lengths are 2.00 Å. All Co(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi3FeCo2 octahedra that share corners with six equivalent O(1)Li3FeCo2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with eight equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li3FeCo2 octahedra. The corner-sharing octahedra are not tilted.