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Nb2MoOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MoOs ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mo and one Os atom. The Nb–Mo bond length is 2.26 Å. The Nb–Os bond length is 2.29 Å. Mo is bonded in a linear geometry to two equivalent Nb atoms. Os is bonded in a linear geometry to two equivalent Nb atoms.
Nb2MoOs 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 Os atoms. All Nb–Mo bond lengths are 2.78 Å. All Nb–Os bond lengths are 2.78 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Nb atoms.