Li5Mn3(CoO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Co(1), and one O(3) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Co(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Co(1), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Li(2), two equivalent Mn(2), two equivalent Co(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), one Co(1), one O(2), and one O(4) atom. Co(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), one Mn(2), one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Co(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Mn(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), and one O(3) atom.
Li5Mn3(CoO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Co(1), and one O(3) atom. The Li(1)-Li(3) bond length is 1.99 Å. There is one shorter (2.04 Å) and one longer (2.22 Å) Li(1)-Co(1) bond length. The Li(1)-O(3) bond length is 2.41 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Co(1), one O(4), and one O(5) atom. The Li(2)-Mn(1) bond length is 2.37 Å. The Li(2)-Mn(2) bond length is 1.87 Å. The Li(2)-Co(1) bond length is 1.82 Å. The Li(2)-O(4) bond length is 2.33 Å. The Li(2)-O(5) bond length is 2.15 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Co(1), and two equivalent O(5) atoms. Both Li(3)-Co(1) bond lengths are 2.09 Å. Both Li(3)-O(5) bond lengths are 2.58 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Li(2), two equivalent Mn(2), two equivalent Co(1), two equivalent O(1), and two equivalent O(2) atoms. Both Mn(1)-Mn(2) bond lengths are 1.92 Å. Both Mn(1)-Co(1) bond lengths are 2.30 Å. Both Mn(1)-O(1) bond lengths are 2.50 Å. Both Mn(1)-O(2) bond lengths are 2.67 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), one Co(1), one O(2), and one O(4) atom. The Mn(2)-Co(1) bond length is 2.44 Å. The Mn(2)-O(2) bond length is 2.28 Å. The Mn(2)-O(4) bond length is 2.20 Å. Co(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), one Mn(2), one O(1), one O(3), and one O(5) atom. The Co(1)-O(1) bond length is 2.57 Å. The Co(1)-O(3) bond length is 2.29 Å. The Co(1)-O(5) bond length is 2.33 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Co(1), and one O(4) atom. The O(1)-O(4) bond length is 1.94 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one O(5) atom. The O(3)-O(5) bond length is 1.65 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Mn(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), and one O(3) atom.