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MgTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.20 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
Mg2Tl is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–Tl bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.11 Å) and four longer (3.19 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms.
Mg5Tl2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Tl atoms. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Tl bond distances ranging from 2.99–3.22 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four equivalent Tl atoms. The Mg–Mg bond length is 3.37 Å. There are two shorter (2.99 Å) and two longer (3.12 Å) Mg–Tl bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Tl atoms to form a mixture of distorted corner and face-sharing MgMg8Tl4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. All Mg–Tl bond lengths are 3.08 Å. Tl is bonded in a distorted q6 geometry to ten Mg atoms.