Li4Fe5CoO12 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Fe(3)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. Co(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(2), one Fe(3), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(10)Li2Fe2Co square pyramid,  a cornercorner with one O(2)Li2Fe2Co square pyramid,  a cornercorner with one O(8)Li2Fe2Co square pyramid, corners with two equivalent O(4)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(10)Li2Fe2Co square pyramid,  an edgeedge with one O(2)Li2Fe2Co square pyramid, edges with two equivalent O(8)Li2Fe2Co square pyramids, and  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(2), one Fe(3), and one Co(1) atom to form distorted OLi2Fe2Co square pyramids that share  a cornercorner with one O(1)Li2Fe2Co square pyramid,  a cornercorner with one O(10)Li2Fe2Co square pyramid,  a cornercorner with one O(8)Li2Fe2Co square pyramid, corners with two equivalent O(7)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Co square pyramid,  an edgeedge with one O(8)Li2Fe2Co square pyramid, edges with two equivalent O(10)Li2Fe2Co square pyramids, and  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(8)Li2Fe2Co square pyramids,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li2Fe2Co square pyramid,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(4)Li2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2Fe2Co square pyramids,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(8)Li2Fe2Co square pyramid,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(3)Li2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom to form OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(10)Li2Fe2Co square pyramids,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(2)Li2Fe2Co square pyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(7)Li2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(2)Li2Fe2Co square pyramids,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li2Fe2Co square pyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(5)Li2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(2), one Fe(3), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(1)Li2Fe2Co square pyramid,  a cornercorner with one O(10)Li2Fe2Co square pyramid,  a cornercorner with one O(2)Li2Fe2Co square pyramid, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(10)Li2Fe2Co square pyramid,  an edgeedge with one O(2)Li2Fe2Co square pyramid, edges with two equivalent O(1)Li2Fe2Co square pyramids, and  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Co(1) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(2), one Fe(3), and one Co(1) atom to form distorted OLi2Fe2Co square pyramids that share  a cornercorner with one O(1)Li2Fe2Co square pyramid,  a cornercorner with one O(2)Li2Fe2Co square pyramid,  a cornercorner with one O(8)Li2Fe2Co square pyramid, corners with two equivalent O(5)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Co square pyramid,  an edgeedge with one O(8)Li2Fe2Co square pyramid, edges with two equivalent O(2)Li2Fe2Co square pyramids, and  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Co(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom.
Li4Fe5CoO12 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Li(1)-O(10) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.10 Å. The Li(1)-O(7) bond length is 2.00 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(2)-O(1) bond length is 2.07 Å. The Li(2)-O(3) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.09 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Li(3)-O(10) bond length is 2.11 Å. The Li(3)-O(2) bond length is 2.07 Å. The Li(3)-O(5) bond length is 2.05 Å. The Li(3)-O(7) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(4)-O(1) bond length is 2.08 Å. The Li(4)-O(3) bond length is 2.05 Å. The Li(4)-O(4) bond length is 2.06 Å. The Li(4)-O(8) bond length is 2.09 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(1)-O(12) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 1.95 Å. The Fe(1)-O(6) bond length is 1.91 Å. The Fe(1)-O(7) bond length is 2.12 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Fe(3)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. The Fe(2)-O(1) bond length is 2.10 Å. The Fe(2)-O(10) bond length is 1.99 Å. The Fe(2)-O(11) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 2.10 Å. The Fe(2)-O(8) bond length is 1.99 Å. The Fe(2)-O(9) bond length is 2.00 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. The Fe(3)-O(1) bond length is 1.98 Å. The Fe(3)-O(10) bond length is 2.10 Å. The Fe(3)-O(11) bond length is 1.98 Å. The Fe(3)-O(2) bond length is 1.98 Å. The Fe(3)-O(8) bond length is 2.09 Å. The Fe(3)-O(9) bond length is 1.98 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(4)-O(12) bond length is 1.99 Å. The Fe(4)-O(3) bond length is 2.10 Å. The Fe(4)-O(4) bond length is 1.99 Å. The Fe(4)-O(5) bond length is 2.10 Å. The Fe(4)-O(6) bond length is 2.00 Å. The Fe(4)-O(7) bond length is 1.98 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(5)-O(12) bond length is 2.00 Å. The Fe(5)-O(3) bond length is 2.07 Å. The Fe(5)-O(4) bond length is 2.05 Å. The Fe(5)-O(5) bond length is 2.08 Å. The Fe(5)-O(6) bond length is 2.00 Å. The Fe(5)-O(7) bond length is 2.05 Å. Co(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. The Co(1)-O(1) bond length is 1.99 Å. The Co(1)-O(10) bond length is 1.98 Å. The Co(1)-O(11) bond length is 1.87 Å. The Co(1)-O(2) bond length is 1.99 Å. The Co(1)-O(8) bond length is 1.98 Å. The Co(1)-O(9) bond length is 1.87 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(2), one Fe(3), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(10)Li2Fe2Co square pyramid,  a cornercorner with one O(2)Li2Fe2Co square pyramid,  a cornercorner with one O(8)Li2Fe2Co square pyramid, corners with two equivalent O(4)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(10)Li2Fe2Co square pyramid,  an edgeedge with one O(2)Li2Fe2Co square pyramid, edges with two equivalent O(8)Li2Fe2Co square pyramids, and  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(2), one Fe(3), and one Co(1) atom to form distorted OLi2Fe2Co square pyramids that share  a cornercorner with one O(1)Li2Fe2Co square pyramid,  a cornercorner with one O(10)Li2Fe2Co square pyramid,  a cornercorner with one O(8)Li2Fe2Co square pyramid, corners with two equivalent O(7)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Co square pyramid,  an edgeedge with one O(8)Li2Fe2Co square pyramid, edges with two equivalent O(10)Li2Fe2Co square pyramids, and  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(8)Li2Fe2Co square pyramids,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li2Fe2Co square pyramid,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(4)Li2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2Fe2Co square pyramids,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(8)Li2Fe2Co square pyramid,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(3)Li2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom to form OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(10)Li2Fe2Co square pyramids,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(2)Li2Fe2Co square pyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(7)Li2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(2)Li2Fe2Co square pyramids,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li2Fe2Co square pyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid, and edges with two equivalent O(5)Li2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(2), one Fe(3), and one Co(1) atom to form OLi2Fe2Co square pyramids that share  a cornercorner with one O(1)Li2Fe2Co square pyramid,  a cornercorner with one O(10)Li2Fe2Co square pyramid,  a cornercorner with one O(2)Li2Fe2Co square pyramid, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(10)Li2Fe2Co square pyramid,  an edgeedge with one O(2)Li2Fe2Co square pyramid, edges with two equivalent O(1)Li2Fe2Co square pyramids, and  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Co(1) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(2), one Fe(3), and one Co(1) atom to form distorted OLi2Fe2Co square pyramids that share  a cornercorner with one O(1)Li2Fe2Co square pyramid,  a cornercorner with one O(2)Li2Fe2Co square pyramid,  a cornercorner with one O(8)Li2Fe2Co square pyramid, corners with two equivalent O(5)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2Fe2Co square pyramid,  an edgeedge with one O(8)Li2Fe2Co square pyramid, edges with two equivalent O(2)Li2Fe2Co square pyramids, and  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Co(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom.