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Nb2MoRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MoRu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mo and one Ru atom. The Nb–Mo bond length is 2.31 Å. The Nb–Ru bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent Nb atoms. Ru is bonded in a linear geometry to two equivalent Nb atoms.
Nb2MoRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ru atoms. All Nb–Mo bond lengths are 2.78 Å. All Nb–Ru bond lengths are 2.78 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Nb atoms.