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This study reported a series of cube-shaped polyoxoniobates, {MCu 12 O 8 )(Cu 12 X m O n )(Nb 7 (OH)O 21 ) 8 } [M = Nb(1, 2), Ln 3+ (3), X = I(1,  m  = 3,  n  = 3; 2,  m  = 5,  n  = 1), Br(3,  m  = 5,  n  = 1)]. As the first octahedral Cu 12 X m O n  cluster incorporated polyoxoniobate, the cube-shaped three-shell structure of {MCu 12 O 8 )(Cu 12 X m O n )(Nb 7 (OH)O 21 ) 8 } polyanion contains a {MCu 12 O 8 } body-centered cuboctahedron, a {Cu 12 X m O n } octahedron and a {Cu 12 (Nb 7 (OH)O 21 ) 8 } cube. Compounds 1, 2, 3 show effective catalytic activities for the hydrolytic decomposition of chemical warefare agent simulants.

A Series of Cube-Shaped Polyoxoniobates Encapsulating Octahedral Cu12XmOn Clusters With Hydrolytic Decomposition for Chemical Warfare Agents