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Ti2MoCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoCo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Co atom. The Ti–Mo bond length is 2.16 Å. The Ti–Co bond length is 2.05 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Co is bonded in a linear geometry to two equivalent Ti atoms.
Ti2MoCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Co atoms. All Ti–Mo bond lengths are 2.65 Å. All Ti–Co bond lengths are 2.65 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.