SERRANO-SEVILLANO, Jon; CARLIER, Dany; SARACIBAR, Amaia; LOPEZ DEL AMO, Juan Miguel; CASAS-CABANAS, Montse

doi:10.1021/acs.inorgchem.9b00394

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SERRANO-SEVILLANO, Jon
Universidad del País Vasco [Espainia] / Euskal Herriko Unibertsitatea [España] = University of the Basque Country [Spain] = Université du pays basque [Espagne] [UPV / EHU]

CARLIER, Dany
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

SARACIBAR, Amaia
Universidad del País Vasco [Espainia] / Euskal Herriko Unibertsitatea [España] = University of the Basque Country [Spain] = Université du pays basque [Espagne] [UPV / EHU]

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Inorganic Chemistry. 2019, vol. 58, n° 13, p. 8347-8356

American Chemical Society

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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.< Leer menos

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DFT-assisted solid-state NMR characterization of defects in Li2MnO3

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