Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Fe(1) atoms to form corner-sharing OLiFe3 tetrahedra.
Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Li(1)-O(3) bond length is 1.94 Å. All Li(1)-O(2) bond lengths are 1.99 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. The Li(2)-O(4) bond length is 1.78 Å. All Li(2)-O(1) bond lengths are 2.00 Å. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.95 Å. Both Fe(1)-O(1) bond lengths are 2.05 Å. Both Fe(1)-O(2) bond lengths are 2.04 Å. Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co(1)-O(1) bond lengths are 1.98 Å. All Co(1)-O(2) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Fe(1) atoms to form corner-sharing OLiFe3 tetrahedra.