Li2FeCo3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) 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)FeCo3 trigonal pyramids and corners with six equivalent O(3)LiFeCo2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(2), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(4)FeCo3 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(3)LiFeCo2 trigonal pyramids,  an edgeedge with one O(4)FeCo3 trigonal pyramid, and edges with two equivalent O(3)LiFeCo2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Fe(1) and three equivalent Co(1) atoms to form distorted OFeCo3 trigonal pyramids that share corners with three equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(3)LiFeCo2 trigonal pyramids, and edges with three equivalent O(3)LiFeCo2 trigonal pyramids.
Li2FeCo3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. The Li(1)-O(1) bond length is 1.99 Å. All Li(1)-O(2) bond lengths are 1.92 Å. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. All Li(2)-O(2) bond lengths are 2.06 Å. All Li(2)-O(3) bond lengths are 2.02 Å. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Fe(1)-O(4) bond length is 1.97 Å. All Fe(1)-O(3) bond lengths are 1.89 Å. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(4) bond length is 1.97 Å. Both Co(1)-O(2) bond lengths are 1.82 Å. Both Co(1)-O(3) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) 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)FeCo3 trigonal pyramids and corners with six equivalent O(3)LiFeCo2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(2), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(4)FeCo3 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(3)LiFeCo2 trigonal pyramids,  an edgeedge with one O(4)FeCo3 trigonal pyramid, and edges with two equivalent O(3)LiFeCo2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Fe(1) and three equivalent Co(1) atoms to form distorted OFeCo3 trigonal pyramids that share corners with three equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(3)LiFeCo2 trigonal pyramids, and edges with three equivalent O(3)LiFeCo2 trigonal pyramids.