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NiCl2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiCl2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent Cl1- atoms to form edge-sharing NiCl6 octahedra. All Ni–Cl bond lengths are 2.37 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Ni2+ atoms.
NiCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Cl bond lengths are 2.48 Å. Cl1- is bonded to six equivalent Ni1+ atoms to form a mixture of edge and corner-sharing ClNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Ni5Cl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ni–Cl bond lengths are 2.45 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–Cl bond distances ranging from 2.34–2.81 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ni–Cl bond distances ranging from 2.33–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ni+1.20+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the second Cl1- site, Cl1- is bonded to five Ni+1.20+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.
NiCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ni1+ is bonded to four equivalent Cl1- atoms to form corner-sharing NiCl4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.27 Å) Ni–Cl bond lengths. Cl1- is bonded to four equivalent Ni1+ atoms to form corner-sharing ClNi4 tetrahedra.
Ni3Cl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.49 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.50 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form edge-sharing NiCl6 octahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fifth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.