Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y₂(Sn,Ti)₂O₇.

ABSTRACT: The sensitivity of NMR to the local environment, without the need for any long-range order, makes it an ideal tool for the characterization of disordered materials. Computational prediction of NMR parameters can be of considerable help in the interpretation and assignment of NMR spectra of solids, but the statistical representation of all possible chemical environments for a solid solution is challenging. Here, we illustrate the use of a symmetry-adapted configurational ensemble in the simulation of NMR spectra, in combination with solid-state NMR experiments. We show that for interpretation of the complex and overlapped lineshapes that are typically observed, it is important to go beyond a single-configuration representation or a simple enumeration of local environments. The ensemble meth

SUBMITTER: Moran RF 

PROVIDER: S-EPMC6900218 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature