Journal
INORGANIC CHEMISTRY
Volume 58, Issue 13, Pages 8347-8356Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.9b00394
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Funding
- Spanish Ministerio de Economia y Competitividad [ENE2016-81020-R]
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The complete description of defective structures and their impact on materials behavior is a great challenge due to difficulties associated with their reliable characterization in the nanoscale. In this paper, density functional theory (DFT) calculations are used to elucidate the solid-state nuclear magnetic resonance (NMR) spectra of Li2MnO3 which, combined with X-ray diffraction (XRD), provide a full description of disorder in this compound. While XRD allows accurate quantification of planar defects, the use of solid-state NMR reveals limited vacancy concentrations that were undetected by XRD as NMR is highly sensitive to the atomic local environments. The combination of these methods is here proved highly effective in overcoming the challenges of describing in great detail limited concentrations of disorder in transition metal oxides, providing information about structural variables that are essential to their application.
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