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Zr2TcFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcFe ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Fe atom. The Zr–Tc bond length is 2.25 Å. The Zr–Fe bond length is 2.25 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Fe is bonded in a linear geometry to two equivalent Zr atoms.
Zr2TcFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Fe atoms. All Zr–Tc bond lengths are 2.81 Å. All Zr–Fe bond lengths are 2.81 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.