MoSi2 is Protactinium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are eight shorter (2.62 Å) and two longer (2.64 Å) Mo–Si bond lengths. Si is bonded in a 10-coordinate geometry to five equivalent Mo and five equivalent Si atoms. There are one shorter (2.59 Å) and four longer (2.64 Å) Si–Si bond lengths.
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