Li2FeCo3O8 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 Fe(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. 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), one Fe(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 tetrahedra that share corners with two equivalent O(4)LiCo3 tetrahedra, corners with two equivalent O(2)LiFeCo2 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, edges with two equivalent O(2)LiFeCo2 tetrahedra, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)LiCo3 tetrahedra, corners with three equivalent O(2)LiFeCo2 tetrahedra, and edges with three equivalent O(2)LiFeCo2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form OLiCo3 tetrahedra that share corners with six equivalent O(2)LiFeCo2 tetrahedra and corners with three equivalent O(3)LiCo3 trigonal pyramids.
Li2FeCo3O8 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 Fe(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(1)-O(3) bond length is 1.94 Å. All Li(1)-O(2) bond lengths are 1.91 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. The Li(2)-O(4) bond length is 1.75 Å. All Li(2)-O(1) bond lengths are 1.88 Å. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Fe(1)-O(1) bond lengths are 1.90 Å. All Fe(1)-O(2) bond lengths are 1.96 Å. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Co(1)-O(3) bond length is 1.86 Å. The Co(1)-O(4) bond length is 1.87 Å. Both Co(1)-O(1) bond lengths are 1.95 Å. Both Co(1)-O(2) bond lengths are 1.91 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), one Fe(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 tetrahedra that share corners with two equivalent O(4)LiCo3 tetrahedra, corners with two equivalent O(2)LiFeCo2 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, edges with two equivalent O(2)LiFeCo2 tetrahedra, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)LiCo3 tetrahedra, corners with three equivalent O(2)LiFeCo2 tetrahedra, and edges with three equivalent O(2)LiFeCo2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form OLiCo3 tetrahedra that share corners with six equivalent O(2)LiFeCo2 tetrahedra and corners with three equivalent O(3)LiCo3 trigonal pyramids.