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NiN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni3+ is bonded to four equivalent N3- atoms to form corner-sharing NiN4 tetrahedra. All Ni–N bond lengths are 1.87 Å. N3- is bonded to four equivalent Ni3+ atoms to form corner-sharing NNi4 tetrahedra.
Ni3N is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ni1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.88 Å. N3- is bonded to six equivalent Ni1+ atoms to form corner-sharing NNi6 octahedra. The corner-sharing octahedral tilt angles are 49°.
NiN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ni3+ is bonded to four equivalent N3- atoms to form corner-sharing NiN4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ni–N bond length. N3- is bonded to four equivalent Ni3+ atoms to form corner-sharing NNi4 tetrahedra.
NiN crystallizes in the tetragonal P4_2/mmc space group. The structure is one-dimensional and consists of two NiN ribbons oriented in the (1, 0, 0) direction. Ni3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.68 Å. N3- is bonded in a linear geometry to two equivalent Ni3+ atoms.
NiN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing NiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–N bond lengths are 2.03 Å. N3- is bonded to six equivalent Ni3+ atoms to form a mixture of corner and edge-sharing NNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Ni4N3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ni–N bond lengths are 1.98 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to six equivalent N3- atoms to form corner-sharing NiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–N bond lengths are 1.98 Å. N3- is bonded to six Ni+2.25+ atoms to form a mixture of edge and corner-sharing NNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Ni4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share corners with twelve equivalent NiNi12 cuboctahedra, faces with six equivalent NiNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent Ni and two equivalent N atoms. Both Ni–N bond lengths are 1.86 Å. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent NiNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.