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 1-coordinate geometry to two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent O(3), 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 O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 1-coordinate geometry to one Li(3) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one Mn(2), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2) and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(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 1-coordinate geometry to two equivalent O(3) atoms. There is one shorter (1.87 Å) and one longer (2.18 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. The Li(2)-O(2) bond length is 2.33 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(5) bond length is 1.87 Å. Both Li(2)-O(3) bond lengths are 2.35 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. Both Li(3)-Ni(1) bond lengths are 2.26 Å. Both Li(3)-O(3) bond lengths are 2.42 Å. Both Li(3)-O(5) bond lengths are 2.08 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 1.86 Å. Both Mn(1)-O(2) bond lengths are 2.46 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. The Mn(2)-O(3) bond length is 2.49 Å. The Mn(2)-O(4) bond length is 1.83 Å. There is one shorter (1.94 Å) and one longer (2.33 Å) Mn(2)-O(2) bond length. Ni(1) is bonded in a 1-coordinate geometry to one Li(3) and two equivalent O(3) atoms. There is one shorter (1.87 Å) and one longer (2.51 Å) Ni(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one Mn(2), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2) and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom.