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Y2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Y–Tl bond lengths are 3.28 Å. All Y–In bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
Y2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2TlIn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Tl and one In atom. The Y–Tl bond length is 3.04 Å. The Y–In bond length is 3.03 Å. Tl is bonded in a linear geometry to two equivalent Y atoms. In is bonded in a linear geometry to two equivalent Y atoms.