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AuTl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Au is bonded to twelve equivalent Tl atoms to form a mixture of edge and face-sharing AuTl12 cuboctahedra. All Au–Tl bond lengths are 3.40 Å. Tl is bonded in a 6-coordinate geometry to four equivalent Au and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.04 Å.
AuTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Tl atoms to form a mixture of face and corner-sharing AuTl12 cuboctahedra. All Au–Tl bond lengths are 3.39 Å. Tl is bonded in a distorted square co-planar geometry to four equivalent Au atoms.