Li3(NiO2)5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the third Ni site, Ni(3) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(2), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(4) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(3), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Ni(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.
Li3(NiO2)5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. The Li(1)-O(10) bond length is 2.08 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.17 Å. The Li(1)-O(7) bond length is 2.07 Å. The Li(1)-O(8) bond length is 2.06 Å. The Li(1)-O(9) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. The Li(2)-O(1) bond length is 2.18 Å. The Li(2)-O(2) bond length is 2.21 Å. The Li(2)-O(3) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.23 Å. The Li(2)-O(9) bond length is 2.02 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. The Li(3)-O(1) bond length is 2.24 Å. The Li(3)-O(10) bond length is 2.14 Å. The Li(3)-O(2) bond length is 2.17 Å. The Li(3)-O(4) bond length is 2.05 Å. The Li(3)-O(5) bond length is 2.20 Å. The Li(3)-O(6) bond length is 2.05 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. The Ni(1)-O(10) bond length is 1.88 Å. The Ni(1)-O(5) bond length is 1.90 Å. The Ni(1)-O(6) bond length is 1.91 Å. The Ni(1)-O(7) bond length is 1.88 Å. The Ni(1)-O(8) bond length is 1.90 Å. The Ni(1)-O(9) bond length is 1.86 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Ni(2)-O(1) bond length is 1.91 Å. The Ni(2)-O(10) bond length is 1.89 Å. The Ni(2)-O(3) bond length is 1.99 Å. The Ni(2)-O(5) bond length is 2.08 Å. The Ni(2)-O(7) bond length is 2.05 Å. The Ni(2)-O(9) bond length is 1.95 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. The Ni(3)-O(10) bond length is 2.05 Å. The Ni(3)-O(2) bond length is 2.02 Å. The Ni(3)-O(4) bond length is 2.05 Å. The Ni(3)-O(6) bond length is 2.12 Å. The Ni(3)-O(8) bond length is 2.05 Å. The Ni(3)-O(9) bond length is 2.00 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. The Ni(4)-O(1) bond length is 1.92 Å. The Ni(4)-O(2) bond length is 1.90 Å. The Ni(4)-O(3) bond length is 1.88 Å. The Ni(4)-O(4) bond length is 1.92 Å. The Ni(4)-O(5) bond length is 1.86 Å. The Ni(4)-O(7) bond length is 1.86 Å. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. The Ni(5)-O(1) bond length is 1.92 Å. The Ni(5)-O(2) bond length is 1.91 Å. The Ni(5)-O(3) bond length is 1.93 Å. The Ni(5)-O(4) bond length is 1.88 Å. The Ni(5)-O(6) bond length is 1.86 Å. The Ni(5)-O(8) bond length is 1.86 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(2), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(2), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(4) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(3), and one Ni(5) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Ni(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.