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Mg2Pb is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to four equivalent Pb atoms to form a mixture of edge and corner-sharing MgPb4 tetrahedra. All Mg–Pb bond lengths are 3.00 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
Mg2Pb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.05–3.37 Å. In the second Mg site, Mg is bonded to four equivalent Pb atoms to form a mixture of distorted edge and corner-sharing MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.89–3.04 Å. Pb is bonded in a 9-coordinate geometry to nine Mg atoms.