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Sc2ZnTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2ZnTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Zn and one Tl atom. The Sc–Zn bond length is 2.86 Å. The Sc–Tl bond length is 2.93 Å. Zn is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
Sc2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Sc–Zn bond lengths are 3.02 Å. All Sc–Tl bond lengths are 3.02 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.