Li2Fe3Co5O16 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to one O(2), one O(8), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form edge-sharing FeO6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(3), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the third Co site, Co(3) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form edge-sharing CoO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(2) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(7)Li2Fe2Co square pyramids,  an edgeedge with one O(7)Li2Fe2Co square pyramid, and edges with two equivalent O(4)Li2Co3 square pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(2) atoms. In the seventh O site, O(7) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi2Fe2Co square pyramids that share corners with three equivalent O(4)Li2Co3 square pyramids,  an edgeedge with one O(4)Li2Co3 square pyramid, and edges with two equivalent O(7)Li2Fe2Co square pyramids. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms.
Li2Fe3Co5O16 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to one O(2), one O(8), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. The Li(1)-O(2) bond length is 2.16 Å. The Li(1)-O(8) bond length is 2.18 Å. Both Li(1)-O(4) bond lengths are 2.19 Å. Both Li(1)-O(7) bond lengths are 2.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 2.05 Å. Both Fe(1)-O(1) bond lengths are 1.98 Å. Both Fe(1)-O(7) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form edge-sharing FeO6 octahedra. Both Fe(2)-O(1) bond lengths are 1.91 Å. All Fe(2)-O(5) bond lengths are 1.95 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The Co(1)-O(4) bond length is 1.87 Å. The Co(1)-O(7) bond length is 1.88 Å. Both Co(1)-O(2) bond lengths are 1.92 Å. Both Co(1)-O(8) bond lengths are 1.91 Å. In the second Co site, Co(2) is bonded to one O(3), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. The Co(2)-O(3) bond length is 1.95 Å. The Co(2)-O(8) bond length is 2.02 Å. Both Co(2)-O(4) bond lengths are 2.04 Å. Both Co(2)-O(6) bond lengths are 1.94 Å. In the third Co site, Co(3) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form edge-sharing CoO6 octahedra. Both Co(3)-O(6) bond lengths are 1.87 Å. All Co(3)-O(3) bond lengths are 1.91 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(2) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(7)Li2Fe2Co square pyramids,  an edgeedge with one O(7)Li2Fe2Co square pyramid, and edges with two equivalent O(4)Li2Co3 square pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(2) atoms. In the seventh O site, O(7) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Co(1) atom to form OLi2Fe2Co square pyramids that share corners with three equivalent O(4)Li2Co3 square pyramids,  an edgeedge with one O(4)Li2Co3 square pyramid, and edges with two equivalent O(7)Li2Fe2Co square pyramids. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms.