Ni15Cl16 crystallizes in the cubic Im-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Ni site, Ni(2) is bonded to two equivalent Cl(1) and four equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Cl sites. In the first Cl site, Cl(3) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with two equivalent Cl(3)Ni6 octahedra, corners with four equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, edges with four equivalent Cl(3)Ni6 octahedra, and edges with four equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(1) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form ClNi5 square pyramids that share corners with four equivalent Cl(3)Ni6 octahedra, corners with five equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, and edges with four equivalent Cl(3)Ni6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Cl site, Cl(2) is bonded to six equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with six equivalent Cl(2)Ni6 octahedra, edges with six equivalent Cl(3)Ni6 octahedra, and edges with six equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 3°.
Ni15Cl16 crystallizes in the cubic Im-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Ni(1)-Cl(1) bond lengths are 2.44 Å. Both Ni(1)-Cl(2) bond lengths are 2.47 Å. Both Ni(1)-Cl(3) bond lengths are 2.52 Å. In the second Ni site, Ni(2) is bonded to two equivalent Cl(1) and four equivalent Cl(3) atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(2)-Cl(1) bond lengths are 2.35 Å. All Ni(2)-Cl(3) bond lengths are 2.47 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(3) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with two equivalent Cl(3)Ni6 octahedra, corners with four equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, edges with four equivalent Cl(3)Ni6 octahedra, and edges with four equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(1) is bonded to one Ni(2) and four equivalent Ni(1) atoms to form ClNi5 square pyramids that share corners with four equivalent Cl(3)Ni6 octahedra, corners with five equivalent Cl(1)Ni5 square pyramids, edges with four equivalent Cl(2)Ni6 octahedra, and edges with four equivalent Cl(3)Ni6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Cl site, Cl(2) is bonded to six equivalent Ni(1) atoms to form ClNi6 octahedra that share corners with six equivalent Cl(2)Ni6 octahedra, edges with six equivalent Cl(3)Ni6 octahedra, and edges with six equivalent Cl(1)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 3°.