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Ta2RuFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2RuFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Ru and one Fe atom. The Ta–Ru bond length is 2.24 Å. The Ta–Fe bond length is 2.10 Å. Ru is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.
Ta2RuFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Fe atoms. All Ta–Ru bond lengths are 2.72 Å. All Ta–Fe bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms.