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ZrCo2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrCo2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.07 Å. Co is bonded in a linear geometry to one Zr and one Ga atom. The Co–Ga bond length is 2.38 Å. Ga is bonded in a linear geometry to two equivalent Co atoms.
ZrCo2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Zr–Co bond lengths are 2.63 Å. All Zr–Ga bond lengths are 3.04 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Co–Ga bond lengths are 2.63 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Co atoms.