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 4-coordinate geometry to one O(10), one O(12), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate 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 in a 4-coordinate geometry to one O(10), one O(12), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), 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(4), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Co(3)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(4), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one Co(4) 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(4) atom. In the fourth O site, O(4) 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 edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one Co(2), and one Co(3) atom. 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 distorted edge and corner-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(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. 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 edge and corner-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(4) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. 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(4) atom to form a mixture of distorted edge and corner-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(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. 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 distorted edge and corner-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 in a 4-coordinate geometry to one O(10), one O(12), one O(4), and one O(7) atom. The Li(1)-O(10) bond length is 2.26 Å. The Li(1)-O(12) bond length is 2.04 Å. The Li(1)-O(4) bond length is 1.94 Å. The Li(1)-O(7) bond length is 2.00 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(6), one O(8), and one O(9) atom. The Li(2)-O(11) bond length is 2.07 Å. The Li(2)-O(6) bond length is 2.01 Å. The Li(2)-O(8) bond length is 1.97 Å. The Li(2)-O(9) bond length is 2.25 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(4), and one O(7) atom. The Li(3)-O(10) bond length is 2.08 Å. The Li(3)-O(12) bond length is 2.24 Å. The Li(3)-O(4) bond length is 2.01 Å. The Li(3)-O(7) bond length is 1.98 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(6), one O(8), and one O(9) atom. The Li(4)-O(11) bond length is 2.25 Å. The Li(4)-O(6) bond length is 1.94 Å. The Li(4)-O(8) bond length is 2.00 Å. The Li(4)-O(9) bond length is 2.03 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(4), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. The Fe(1)-O(10) bond length is 2.09 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(8) bond length is 2.05 Å. The Fe(1)-O(9) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(11) bond length is 2.08 Å. The Fe(2)-O(12) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.01 Å. The Fe(2)-O(7) bond length is 2.05 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(4), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. The Co(1)-O(10) bond length is 1.86 Å. The Co(1)-O(2) bond length is 1.80 Å. The Co(1)-O(3) bond length is 1.91 Å. The Co(1)-O(4) bond length is 2.15 Å. The Co(1)-O(8) bond length is 2.19 Å. The Co(1)-O(9) bond length is 1.90 Å. In the second Co site, Co(2) is bonded to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. The Co(2)-O(1) bond length is 1.81 Å. The Co(2)-O(11) bond length is 1.86 Å. The Co(2)-O(12) bond length is 1.90 Å. The Co(2)-O(5) bond length is 1.91 Å. The Co(2)-O(6) bond length is 2.16 Å. The Co(2)-O(7) bond length is 2.19 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. The Co(3)-O(1) bond length is 2.06 Å. The Co(3)-O(11) bond length is 2.18 Å. The Co(3)-O(12) bond length is 2.11 Å. The Co(3)-O(5) bond length is 1.94 Å. The Co(3)-O(6) bond length is 1.99 Å. The Co(3)-O(7) bond length is 1.93 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. The Co(4)-O(10) bond length is 2.17 Å. The Co(4)-O(2) bond length is 2.07 Å. The Co(4)-O(3) bond length is 1.94 Å. The Co(4)-O(4) bond length is 1.99 Å. The Co(4)-O(8) bond length is 1.93 Å. The Co(4)-O(9) bond length is 2.11 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one Co(4) 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(4) atom. In the fourth O site, O(4) 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 edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(2), one Co(2), and one Co(3) atom. 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 distorted edge and corner-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(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. 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 edge and corner-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(4) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. 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(4) atom to form a mixture of distorted edge and corner-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(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. 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 distorted edge and corner-sharing OLi2FeCo2 square pyramids.