Li5V3(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 O(3) atoms. In the second Li site, Li(2) is bonded in a 3-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 V sites. In the first V site, V(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second V site, V(2) is bonded in a 3-coordinate geometry to one O(1), 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), one O(1), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one V(1), and two equivalent V(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 V(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 V(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.
Li5V3(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 O(3) atoms. There is one shorter (1.87 Å) and one longer (2.15 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a 3-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 2.32 Å. The Li(2)-O(4) bond length is 2.04 Å. The Li(2)-O(5) bond length is 1.97 Å. There is one shorter (2.39 Å) and one longer (2.42 Å) Li(2)-O(3) bond length. 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 2.24 Å. Both Li(3)-O(3) bond lengths are 2.39 Å. Both Li(3)-O(5) bond lengths are 2.10 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. Both V(1)-O(1) bond lengths are 1.93 Å. Both V(1)-O(2) bond lengths are 2.38 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The V(2)-O(1) bond length is 2.07 Å. The V(2)-O(3) bond length is 2.45 Å. The V(2)-O(4) bond length is 1.86 Å. There is one shorter (1.97 Å) and one longer (2.48 Å) V(2)-O(2) bond length. Ni(1) is bonded in a 1-coordinate geometry to one Li(3), one O(1), and two equivalent O(3) atoms. The Ni(1)-O(1) bond length is 2.32 Å. There is one shorter (1.92 Å) and one longer (2.54 Å) Ni(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one V(1), and two equivalent V(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 V(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 V(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.