NaNi5O6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of corner and edge-sharing ONaNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Na(1), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of corner and edge-sharing ONaNi5 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Na(1), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of corner and edge-sharing ONaNi5 octahedra. The corner-sharing octahedral tilt angles range from 1-7°.
NaNi5O6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Na(1)-O(1) bond lengths are 2.26 Å. Both Na(1)-O(2) bond lengths are 2.26 Å. Both Na(1)-O(3) bond lengths are 2.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Ni(1)-O(1) bond lengths are 2.14 Å. Both Ni(1)-O(2) bond lengths are 2.11 Å. Both Ni(1)-O(3) bond lengths are 2.11 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Ni(2)-O(1) bond lengths are 2.00 Å. Both Ni(2)-O(2) bond lengths are 2.14 Å. Both Ni(2)-O(3) bond lengths are 2.16 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Ni(3)-O(1) bond lengths are 2.11 Å. Both Ni(3)-O(2) bond lengths are 2.18 Å. Both Ni(3)-O(3) bond lengths are 2.02 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Both Ni(4)-O(1) bond lengths are 2.11 Å. Both Ni(4)-O(2) bond lengths are 2.01 Å. Both Ni(4)-O(3) bond lengths are 2.17 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Ni(5)-O(1) bond lengths are 2.14 Å. Both Ni(5)-O(2) bond lengths are 2.10 Å. Both Ni(5)-O(3) bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of corner and edge-sharing ONaNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Na(1), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of corner and edge-sharing ONaNi5 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Na(1), one Ni(1), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom to form a mixture of corner and edge-sharing ONaNi5 octahedra. The corner-sharing octahedral tilt angles range from 1-7°.