Li2Fe(CoO3)2 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(12), 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(11), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-70°. In the fourth Li site, Li(4) is bonded to one O(11), one O(6), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-69°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Co(3)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted CoO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra, edges with three equivalent Co(4)O6 octahedra,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids.
Li2Fe(CoO3)2 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(12), one O(5), and one O(7) atom. The Li(1)-O(10) bond length is 2.11 Å. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(5) bond length is 2.02 Å. The Li(1)-O(7) bond length is 2.09 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(6), one O(8), and one O(9) atom. The Li(2)-O(11) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.11 Å. The Li(2)-O(8) bond length is 1.97 Å. The Li(2)-O(9) bond length is 2.11 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-70°. The Li(3)-O(10) bond length is 2.04 Å. The Li(3)-O(12) 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 to one O(11), one O(6), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-69°. The Li(4)-O(11) bond length is 2.05 Å. The Li(4)-O(6) bond length is 2.04 Å. The Li(4)-O(8) bond length is 2.06 Å. The Li(4)-O(9) bond length is 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The Fe(1)-O(10) bond length is 2.05 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 2.06 Å. The Fe(1)-O(8) bond length is 2.00 Å. The Fe(1)-O(9) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Co(3)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The Fe(2)-O(1) bond length is 2.04 Å. The Fe(2)-O(11) bond length is 2.06 Å. The Fe(2)-O(12) bond length is 2.01 Å. The Fe(2)-O(4) bond length is 2.07 Å. The Fe(2)-O(6) bond length is 2.04 Å. The Fe(2)-O(7) bond length is 2.10 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted CoO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The Co(1)-O(10) bond length is 1.92 Å. The Co(1)-O(2) bond length is 1.93 Å. The Co(1)-O(3) bond length is 1.79 Å. The Co(1)-O(5) bond length is 2.18 Å. The Co(1)-O(8) bond length is 2.17 Å. The Co(1)-O(9) bond length is 1.85 Å. In the second Co site, Co(2) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Co(2)-O(10) bond length is 2.13 Å. The Co(2)-O(2) bond length is 1.91 Å. The Co(2)-O(3) bond length is 2.09 Å. The Co(2)-O(5) bond length is 1.90 Å. The Co(2)-O(8) bond length is 1.98 Å. The Co(2)-O(9) bond length is 2.17 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra, edges with three equivalent Co(4)O6 octahedra,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Co(3)-O(1) bond length is 1.92 Å. The Co(3)-O(11) bond length is 1.91 Å. The Co(3)-O(12) bond length is 1.99 Å. The Co(3)-O(4) bond length is 2.08 Å. The Co(3)-O(6) bond length is 2.12 Å. The Co(3)-O(7) bond length is 2.17 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(12), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Li(3)O4 trigonal pyramids, corners with two equivalent Li(4)O4 trigonal pyramids, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The Co(4)-O(1) bond length is 1.92 Å. The Co(4)-O(11) bond length is 2.19 Å. The Co(4)-O(12) bond length is 2.15 Å. The Co(4)-O(4) bond length is 1.80 Å. The Co(4)-O(6) bond length is 1.93 Å. The Co(4)-O(7) bond length is 1.86 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Fe(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids.