Materials Data on Ni3I by Materials Project
Ni3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent I atoms to form distorted NiNi8I4 cuboctahedra that share corners with twelve equivalent NiNi8I4 cuboctahedra, edges with eight equivalent NiNi8I4 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with ten equivalent NiNi8I4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.69 Å) Ni–Ni bond lengths. All Ni–I bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent I atoms. All Ni–I bond lengths are 2.66 Å. I is bonded to twelve Ni atoms to form INi12 cuboctahedra that share corners with four equivalent INi12 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, edges with sixteen equivalent NiNi8I4 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with eight equivalent NiNi8I4 cuboctahedra.