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NdPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Pb atoms to form a mixture of face and corner-sharing NdPb12 cuboctahedra. All Nd–Pb bond lengths are 3.49 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
Nd5Pb3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Nd–Pb bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.23–3.75 Å. Pb is bonded in a 9-coordinate geometry to nine Nd atoms.
Nd5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing NdPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nd–Pb bond distances ranging from 3.20–3.41 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.27–3.99 Å. In the third Nd site, Nd is bonded to six Pb atoms to form a mixture of corner and face-sharing NdPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Nd–Pb bond distances ranging from 3.23–3.39 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Nd and one Pb atom. The Pb–Pb bond length is 3.23 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Nd and one Pb atom.