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The relative energetics of isomers of [M z Nb 9 O 28 ] 11−z−  is investigated computationally; new synthetic targets are identified, thermodynamic control is discussed, and prediction of spin state is investigated.

Computational exploration of heterometal substitution into the decaniobate framework, [Nb10O28]6−

Computational exploration of heterometal substitution into the decaniobate framework, [Nb₁₀O₂₈]⁶⁻