Nd3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent I(1) atoms to form a mixture of distorted edge and corner-sharing NdI4 cuboctahedra. In the second Nd site, Nd(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form a mixture of edge, face, and corner-sharing INd12 cuboctahedra.
Nd3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent I(1) atoms to form a mixture of distorted edge and corner-sharing NdI4 cuboctahedra. All Nd(1)-I(1) bond lengths are 3.68 Å. In the second Nd site, Nd(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. All Nd(2)-I(1) bond lengths are 3.49 Å. I(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form a mixture of edge, face, and corner-sharing INd12 cuboctahedra.