Figure 3.

Left: K–Si distances for the 10 K⁺ ions for the trivacant K₁₀[β-SiW₉O₃₄] (top) and K₁₀[γ-SiW₉O₃₄] (bottom) systems along 5 ps of Car–Parrinello MD trajectories. Right: Polyhedral representation of a snapshot at t = 2.5 ps for both K₁₀[β-SiW₉O₃₄] and K₁₀[γ-SiW₉O₃₄]. Color code: W = teal, Si = orange, O = red. Gray polyhedra are used to differentiate W centers belonging to rotated {W₃} triads. Colored spheres are used for the 10 K⁺ ions: yellow, d_K–Si = ∼4 Å; purple, d_K–Si = ∼5–7 Å; blue, d_K–Si > 8 Å.