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NdCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.90 Å) and three longer (2.97 Å) Nd–Cl bond lengths. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd3+ atoms.
NdCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–2.92 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Nd2+ atoms.
NdCl2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing NdCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.84 Å) and four longer (2.86 Å) Nd–Cl bond lengths. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd2+ atoms.