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TiWMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiWMo2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Mo atoms. Both Ti–Mo bond lengths are 2.24 Å. W is bonded in a linear geometry to two equivalent Mo atoms. Both W–Mo bond lengths are 2.29 Å. Mo is bonded in a linear geometry to one Ti and one W atom.
TiWMo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Mo atoms. All Ti–W bond lengths are 3.17 Å. All Ti–Mo bond lengths are 2.74 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Mo atoms. All W–Mo bond lengths are 2.74 Å. Mo is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent W atoms.