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AuTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Tl atoms. Both Au–Au bond lengths are 2.88 Å. All Au–Tl bond lengths are 3.17 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Au atoms.
AuTl2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded to two equivalent Au and four equivalent Tl atoms to form distorted corner-sharing AuTl4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Au–Au bond lengths are 2.75 Å. All Au–Tl bond lengths are 2.97 Å. Tl is bonded in a distorted bent 150 degrees geometry to two equivalent Au atoms.