Effects of Ga Substitution on the Local Structure of Na₂Zn₂TeO₆.

ABSTRACT: In the work presented here, we prepared Ga-substituted NZTO (Na_2-xZn_2-xGa_xTeO₆, x = 0.00, 0.05, 0.10, 0.15, 0.20) layered materials with a soft chemical, citric acid-based synthesis method and characterized these by means of X-ray diffraction (XRD), ²³Na and ¹²⁵Te NMR, and by density functional theory (DFT) modeling. The influence of randomly distributed Ga cations on the ¹²⁵Te NMR spectra confirms the successful synthesis. With DFT-based linear response computations, we show that the local distribution of Na ions in the two neighboring interlayers influences the ¹²⁵Te chemical shift, consistent with observations. DFT modeling suggests that some of the Na sites are rarely occ

SUBMITTER: Hempel FS 

PROVIDER: S-EPMC9400102 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature