Lattice Dynamics in the NASICON NaZr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> Solid Electrolyte from Temperature-Dependent Neutron Diffraction, NMR, and Ab Initio Computational Studies
Emily E. Morgan, Hayden A. Evans, Kartik Pilar, Craig M. Brown, Raphaële J. Clément, Ryo Maezono, Ram Seshadri, Bartomeu Monserrat, Anthony K. Cheetham
Abstract
P solid-state NMR studies, coupled with comprehensive density functional theory-based calculations of NMR parameters. Temperature-dependent NMR studies yield some surprising trends in the chemical shifts and the quadrupolar coupling constants that are not captured by computation unless the underlying vibrational modes of the crystal are explicitly taken into account. Furthermore, the trajectories of the sodium, zirconium, and oxygen atoms in our dynamical simulations show good qualitative agreement with the anisotropic thermal parameters obtained at higher temperatures by neutron diffraction. The work presented here widens the utility of NMR crystallography to include thermal effects as a unique probe of interesting lattice dynamics in functional materials.