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HfTaRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTaRu2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ru atoms. Both Hf–Ru bond lengths are 2.32 Å. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.21 Å. Ru is bonded in a linear geometry to one Hf and one Ta atom.
HfTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.78 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.78 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ta atoms.