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Updated: Jun 14, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Solid-state NMR calculations for metal oxides and gallates: shielding and quadrupolar parameters for perovskites and
Derek S Middlemiss1, Frédéric Blanc, Chris J Pickard
1Department of Chemistry, State University of New York at Stony Brook, Stony Brook, NY 11794-3400, USA.
Abstract:
The NMR parameters obtained from solid-state DFT calculations within the GIPAW approach for (17)O- and (69/71)Ga-sites in a range of predominantly oxide-based (group II monoxides, SrTiO(3), BaZrO(3), BaSnO(3), BaTiO(3), LaAlO(3), LaGaO(3), SrZrO(3), MgSiO(3) and Ba(2)In(2)O(5)), and gallate (alpha- and beta-Ga(2)O(3), LiGaO(2), NaGaO(2), GaPO(4) and LaGaO(3)) materials are compared with experimental values, with a view to the future application of a similar approach to doped phases of interest as candidate intermediate temperature solid oxide fuel cell (ITSOFC) electrolytes. Isotropic and anisotropic chemical shift parameters, quadrupolar coupling constants, and associated asymmetries are presented and analyzed. The unusual GaO(5) site occurring in LaGaGe(2)O(7) is also fully characterised. In general, it is found that the theoretical results closely track the experimental trends, though some deviations are identified and discussed, particularly in regard to quadrupolar eta(Q)-values. The high quality of the computed results suggests that this approach can be extended to study more complex and disordered phases.
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