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The roles of the central atom (X) in polyanions on the structural, electronic, and redox properties of these two species, Lindqvist polyoxomolybdate [Mo 6 XO 18 ] n− (X=O, S, Se, and N, P, As), have been systematically investigated using density functional theory methods in this work. It shows that the bond lengths between Mo and central atom (Mo–X), as well as bridging...
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