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Mo2Zr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Mo atoms. All Zr–Mo bond lengths are 3.16 Å. Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.70 Å.
Mo2Zr crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four Mo2Zr ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Zr–Mo bond lengths are 2.91 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Zr atoms.