Dynamics of Interlayer Na-Ions in Ga-Substituted Na₂Zn₂TeO₆ (NZTO) Studied by Variable-Temperature Solid-State ²³Na NMR Spectroscopy and DFT Modeling.

ABSTRACT: Local Na-coordination and dynamics of Na_2-xZn_2-xGa_xTeO₆; x = 0.00 (NZTO), 0.05, 0.10, 0.15, 0.20, were studied by variable-temperature, ²³Na NMR methods and DFT AIMD simulations. Structure and dynamics were probed by NMR in the temperature ranges of 100-293 K in a magnetic field of 18.8 T and from 293 up to 500 K in a magnetic field of 11.7 T. Line shapes and T₁ relaxation constants were analyzed. At 100 K, the otherwise dynamic Na-ions are frozen out on the NMR time scale, and a local structure characterization was performed for Na-ions at three interlayer sites. On increasing the temperature, complex peak shape coalescences occurred, and at 293 K, the Na NMR spectra showed some averaging

SUBMITTER: Hempel FS 

PROVIDER: S-EPMC10375874 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature