Li2FeCo3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Li site, Li(2) is bonded to one O(2), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form distorted OLiCo3 trigonal pyramids that share  a cornercorner with one O(2)LiCo3 trigonal pyramid,  a cornercorner with one O(5)LiFeCo2 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(6)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(6)LiFeCo2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Co(1), and two equivalent Co(3) atoms to form distorted OLiCo3 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 trigonal pyramid,  a cornercorner with one O(6)LiFeCo2 trigonal pyramid, corners with two equivalent O(2)LiCo3 trigonal pyramids, corners with two equivalent O(5)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(5)LiFeCo2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), and two equivalent Co(3) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 trigonal pyramid, corners with two equivalent O(2)LiCo3 trigonal pyramids, corners with three equivalent O(5)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(2)LiCo3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Fe(2), and two equivalent Co(2) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(2)LiCo3 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(6)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(1)LiCo3 trigonal pyramid.
Li2FeCo3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(5) bond length is 1.97 Å. Both Li(1)-O(4) bond lengths are 1.94 Å. In the second Li site, Li(2) is bonded to one O(2), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(6) bond length is 1.97 Å. Both Li(2)-O(3) bond lengths are 1.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. Both Fe(1)-O(5) bond lengths are 2.04 Å. All Fe(1)-O(3) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. Both Fe(2)-O(6) bond lengths are 2.05 Å. All Fe(2)-O(4) bond lengths are 2.00 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The Co(1)-O(1) bond length is 1.93 Å. The Co(1)-O(2) bond length is 1.93 Å. Both Co(1)-O(3) bond lengths are 1.92 Å. Both Co(1)-O(4) bond lengths are 1.93 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. Both Co(2)-O(1) bond lengths are 1.94 Å. Both Co(2)-O(4) bond lengths are 1.88 Å. Both Co(2)-O(6) bond lengths are 1.89 Å. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. Both Co(3)-O(2) bond lengths are 1.93 Å. Both Co(3)-O(3) bond lengths are 1.88 Å. Both Co(3)-O(5) bond lengths are 1.90 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form distorted OLiCo3 trigonal pyramids that share  a cornercorner with one O(2)LiCo3 trigonal pyramid,  a cornercorner with one O(5)LiFeCo2 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with two equivalent O(6)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(6)LiFeCo2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Co(1), and two equivalent Co(3) atoms to form distorted OLiCo3 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 trigonal pyramid,  a cornercorner with one O(6)LiFeCo2 trigonal pyramid, corners with two equivalent O(2)LiCo3 trigonal pyramids, corners with two equivalent O(5)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(5)LiFeCo2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), and two equivalent Co(3) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(1)LiCo3 trigonal pyramid, corners with two equivalent O(2)LiCo3 trigonal pyramids, corners with three equivalent O(5)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(2)LiCo3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(2), one Fe(2), and two equivalent Co(2) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(2)LiCo3 trigonal pyramid, corners with two equivalent O(1)LiCo3 trigonal pyramids, corners with three equivalent O(6)LiFeCo2 trigonal pyramids, and  an edgeedge with one O(1)LiCo3 trigonal pyramid.