Ni4N crystallizes in the cubic Pm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to twelve equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with twelve equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with eight equivalent N(1)Ni6 octahedra. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent Ni(1) and two equivalent N(1) atoms. N(1) is bonded to six equivalent Ni(2) atoms to form NNi6 octahedra that share corners with six equivalent N(1)Ni6 octahedra and faces with eight equivalent Ni(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.
Ni4N crystallizes in the cubic Pm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to twelve equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with twelve equivalent Ni(1)Ni12 cuboctahedra, faces with six equivalent Ni(1)Ni12 cuboctahedra, and faces with eight equivalent N(1)Ni6 octahedra. All Ni(1)-Ni(2) bond lengths are 2.63 Å. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent Ni(1) and two equivalent N(1) atoms. Both Ni(2)-N(1) bond lengths are 1.86 Å. N(1) is bonded to six equivalent Ni(2) atoms to form NNi6 octahedra that share corners with six equivalent N(1)Ni6 octahedra and faces with eight equivalent Ni(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.