Li5Mn3(NiO5)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 two equivalent Ni(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Mn(2), one Ni(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted linear geometry to two equivalent Ni(1) and two equivalent O(1) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), one O(1), one O(2), and one O(4) atom. Ni(1) is bonded in a 8-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), one Mn(2), 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 Mn(2), and one O(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mn(2) and one O(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ni(1), one O(3), 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 distorted single-bond geometry to one Li(2), one Li(3), one Ni(1), and one O(3) atom.
Li5Mn3(NiO5)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 two equivalent Ni(1) and two equivalent O(3) atoms. There is one shorter (1.93 Å) and one longer (2.31 Å) Li(1)-Ni(1) bond length. There is one shorter (2.11 Å) and one longer (2.33 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Mn(2), one Ni(1), one O(4), and one O(5) atom. The Li(2)-Mn(2) bond length is 1.77 Å. The Li(2)-Ni(1) bond length is 2.06 Å. The Li(2)-O(4) bond length is 1.85 Å. The Li(2)-O(5) bond length is 1.93 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent O(5) atoms. Both Li(3)-Ni(1) bond lengths are 2.17 Å. Both Li(3)-O(5) bond lengths are 2.57 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted linear geometry to two equivalent Ni(1) and two equivalent O(1) atoms. Both Mn(1)-Ni(1) bond lengths are 2.36 Å. Both Mn(1)-O(1) bond lengths are 2.07 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), one O(1), one O(2), and one O(4) atom. The Mn(2)-Ni(1) bond length is 2.32 Å. The Mn(2)-O(1) bond length is 2.27 Å. The Mn(2)-O(2) bond length is 2.36 Å. The Mn(2)-O(4) bond length is 2.02 Å. Ni(1) is bonded in a 8-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), one Mn(2), one O(3), and one O(5) atom. The Ni(1)-O(3) bond length is 2.12 Å. The Ni(1)-O(5) bond length is 2.19 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 Mn(2), and one O(4) atom. The O(1)-O(4) bond length is 1.86 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mn(2) and one O(2) atom. The O(2)-O(2) bond length is 1.65 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ni(1), one O(3), and one O(5) atom. The O(3)-O(3) bond length is 1.95 Å. The O(3)-O(5) bond length is 1.72 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 distorted single-bond geometry to one Li(2), one Li(3), one Ni(1), and one O(3) atom.