10.1021/acs.inorgchem.7b01174.s001 Travis A. Olds Travis A. Olds Mateusz Dembowski Mateusz Dembowski Xiaoping Wang Xiaoping Wang Christina Hoffman Christina Hoffman Todd M. Alam Todd M. Alam Sarah Hickam Sarah Hickam Kristi L. Pellegrini Kristi L. Pellegrini Junhong He Junhong He Peter C. Burns Peter C. Burns Single-Crystal Time-of-Flight Neutron Diffraction and Magic-Angle-Spinning NMR Spectroscopy Resolve the Structure and <sup>1</sup>H and <sup>7</sup>Li Dynamics of the Uranyl Peroxide Nanocluster U<sub>60</sub> American Chemical Society 2017 Uranyl Peroxide Nanocluster U 60 Single-crystal time-of-flight neutron diffraction U 60 exchanges Li cations uranyl peroxide nanocluster U 60 H 2 O H 2 O molecules hydroxyl Single-Crystal Time-of-Flight Neutron Diffraction Magic-Angle-Spinning NMR Spectroscopy Resolve MAS Li cations 7 Li Dynamics 2017-08-07 16:50:22 Journal contribution https://acs.figshare.com/articles/journal_contribution/Single-Crystal_Time-of-Flight_Neutron_Diffraction_and_Magic-Angle-Spinning_NMR_Spectroscopy_Resolve_the_Structure_and_sup_1_sup_H_and_sup_7_sup_Li_Dynamics_of_the_Uranyl_Peroxide_Nanocluster_U_sub_60_sub_/5281945 Single-crystal time-of-flight neutron diffraction has provided atomic resolution of H atoms of H<sub>2</sub>O molecules and hydroxyl groups, as well as Li cations in the uranyl peroxide nanocluster U<sub>60</sub>. Solid-state magic-angle-spinning nuclear magnetic resonance (MAS NMR) spectroscopy was used to confirm the dynamics of these constituents, revealing the transportation of Li atoms and H<sub>2</sub>O through cluster walls. H atoms of hydroxyl units that are located on the cluster surface are involved in the transfer of H<sub>2</sub>O and Li cations from inside to outside and vice versa. This exchange occurs as a concerted motion and happens rapidly even in the solid state. As a consequence of its large size and open hexagonal pores, U<sub>60</sub> exchanges Li cations more rapidly compared to other uranyl nanoclusters.