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Co2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Co2ZnGa ribbons oriented in the (1, 0, 0) direction. Co is bonded in a linear geometry to one Zn and one Ga atom. The Co–Zn bond length is 2.47 Å. The Co–Ga bond length is 2.35 Å. Zn is bonded in a linear geometry to two equivalent Co atoms. Ga is bonded in a linear geometry to two equivalent Co atoms.
Co2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Co–Zn bond lengths are 2.49 Å. All Co–Ga bond lengths are 2.49 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Co atoms. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.