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 to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-56°. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. 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 three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. 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 CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Co(4)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. In the second Co site, Co(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 CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth Co site, Co(4) 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 corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. 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(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of 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(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of 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(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids.
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 to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-56°. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(10) bond length is 2.34 Å. The Li(1)-O(12) bond length is 2.24 Å. The Li(1)-O(3) bond length is 2.30 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(7) bond length is 2.09 Å. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. The Li(2)-O(11) bond length is 2.15 Å. The Li(2)-O(2) bond length is 2.27 Å. The Li(2)-O(4) bond length is 2.17 Å. The Li(2)-O(6) bond length is 2.08 Å. The Li(2)-O(8) bond length is 2.12 Å. The Li(2)-O(9) bond length is 2.32 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom. The Li(3)-O(1) bond length is 2.55 Å. The Li(3)-O(10) bond length is 2.09 Å. The Li(3)-O(12) bond length is 2.11 Å. The Li(3)-O(3) bond length is 2.44 Å. The Li(3)-O(5) bond length is 2.11 Å. The Li(3)-O(7) bond length is 1.97 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. The Li(4)-O(11) bond length is 2.12 Å. The Li(4)-O(2) bond length is 2.45 Å. The Li(4)-O(4) bond length is 2.49 Å. The Li(4)-O(6) bond length is 2.02 Å. The Li(4)-O(8) bond length is 2.10 Å. The Li(4)-O(9) bond length is 2.10 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 three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Fe(1)-O(10) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.04 Å. The Fe(1)-O(8) bond length is 2.05 Å. The Fe(1)-O(9) bond length is 2.03 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. The Fe(2)-O(1) bond length is 2.02 Å. The Fe(2)-O(11) bond length is 2.03 Å. The Fe(2)-O(12) bond length is 2.08 Å. The Fe(2)-O(4) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.04 Å. The Fe(2)-O(7) bond length is 1.99 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 CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Co(4)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The Co(1)-O(10) bond length is 1.94 Å. The Co(1)-O(2) bond length is 1.93 Å. The Co(1)-O(3) bond length is 1.94 Å. The Co(1)-O(5) bond length is 1.96 Å. The Co(1)-O(8) bond length is 1.96 Å. The Co(1)-O(9) bond length is 1.95 Å. In the second Co site, Co(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 CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. The Co(2)-O(1) bond length is 1.93 Å. The Co(2)-O(11) bond length is 1.90 Å. The Co(2)-O(12) bond length is 1.84 Å. The Co(2)-O(4) bond length is 1.83 Å. The Co(2)-O(6) bond length is 2.14 Å. The Co(2)-O(7) bond length is 2.12 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. The Co(3)-O(1) bond length is 1.95 Å. The Co(3)-O(11) bond length is 2.09 Å. The Co(3)-O(12) bond length is 2.13 Å. The Co(3)-O(4) bond length is 2.08 Å. The Co(3)-O(6) bond length is 1.90 Å. The Co(3)-O(7) bond length is 1.98 Å. In the fourth Co site, Co(4) 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 corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. The Co(4)-O(10) bond length is 1.92 Å. The Co(4)-O(2) bond length is 1.91 Å. The Co(4)-O(3) bond length is 1.89 Å. The Co(4)-O(5) bond length is 1.93 Å. The Co(4)-O(8) bond length is 1.91 Å. The Co(4)-O(9) bond length is 1.92 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. 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(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of 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(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeCo2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(1), one Co(1), and one Co(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Fe(1), one Co(1), and one Co(4) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of 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(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids.