Local Structure in Disordered Melilite Revealed by Ultrahigh Field 71Ga and 139La Solid‐State Nuclear Magnetic Resonance

Corti, Lucia, Hung, Ivan, Venkatesh, Amrit, Gor’kov, Peter L, Gan, Zhehong, Claridge, John B ORCID: 0000-0003-4849-6714, Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 and Blanc, Frederic ORCID: 0000-0001-9171-1454 (2024) Local Structure in Disordered Melilite Revealed by Ultrahigh Field 71Ga and 139La Solid‐State Nuclear Magnetic Resonance ChemPhysChem, 25 (8). e202300934-. ISSN 1439-4235, 1439-7641

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Abstract

Multinuclear Nuclear Magnetic Resonance (NMR) spectroscopy of quadrupolar nuclei at ultrahigh magnetic field provides compelling insight into the short‐range structure in a family of fast oxide ion electrolytes with La1+xSr1–xGa3O7+0.5x melilite structure. The striking resolution enhancement in the solid‐state 71Ga NMR spectra measured with the world’s unique series connected hybrid magnet operating at 35.2 T distinctly resolves Ga sites in four‐ and five‐fold coordination environments. Detection of five‐coordinate Ga centers in the site‐disordered La1.54Sr0.46Ga3O7.27 melilite is critical given that the GaO5 unit accommodates interstitial oxide ions and provides excellent transport properties. This work highlights the importance of ultrahigh magnetic fields for the detection of otherwise broad spectral features in systems containing quadrupolar nuclei and the potential of ensemble‐based computational approaches for the interpretation of NMR data acquired for site‐disordered materials.

Item Type:	Article
Uncontrolled Keywords:	density functional calculations, disorder, melilite, NMR spectroscopy, solid electrolytes
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	30 Jan 2024 08:14
Last Modified:	24 Apr 2026 19:13
DOI:	10.1002/cphc.202300934
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3178055
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