Li2(NiO2)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.
Li2(NiO2)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Li(1)-O(1) bond lengths are 2.19 Å. There are two shorter (2.08 Å) and two longer (2.13 Å) Li(1)-O(2) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Ni(1)-O(1) bond lengths are 1.94 Å. There are two shorter (1.88 Å) and two longer (2.00 Å) Ni(1)-O(2) bond lengths. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Ni(2)-O(1) bond lengths are 1.89 Å. All Ni(2)-O(2) bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.