Ni5O6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the second O site, O(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids.
Ni5O6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Ni(1)-O(2) bond lengths are 1.98 Å. All Ni(1)-O(1) bond lengths are 2.08 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Ni(2)-O(2) bond lengths are 1.96 Å. There are two shorter (1.89 Å) and two longer (2.14 Å) Ni(2)-O(1) bond lengths. In the third Ni site, Ni(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Ni(3)-O(2) bond lengths are 2.09 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ni(3)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the second O site, O(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids.