LiFeCo3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms.
LiFeCo3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Li(1)-O(1) bond lengths are 2.13 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Fe(1)-O(1) bond lengths are 2.02 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Both Co(1)-O(2) bond lengths are 1.92 Å. All Co(1)-O(1) bond lengths are 1.89 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms.