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Mg3Mo is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Mo atoms. All Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing MoMg12 cuboctahedra.
MgMo3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Mo atoms. There are eight shorter (2.76 Å) and six longer (3.19 Å) Mg–Mo bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four equivalent Mg and four equivalent Mo atoms to form a mixture of distorted edge, face, and corner-sharing MoMg4Mo4 tetrahedra. All Mo–Mo bond lengths are 2.76 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Mo atoms.