Structural study of La1-xYxScO3, combining neutron diffraction, solid-state NMR, and first-principles DFT calculations
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The solid solution La1-xYxScO3 (x = 0, 0.2, 0.4, 0.6, 0.8, and 1) has been successfully synthesized using conventional solid-state techniques. Detailed structural characterization has been undertaken using high-resolution neutron powder diffraction and multinuclear (Sc-45, La-139, Y-89, and O-17) solid-state NMR and is supported by first-principles density functional theory calculations. Diffraction data indicate that a reduction in both the unit cell parameters and unit cell volume is observed with increasing x, and an orthorhombic perovskite structure (space group Pbnm) is retained across the series. Sc-45 multiple-quantum (MQ) MAS NMR spectra proved to be highly sensitive to subtle structural changes and, in particular, cation substitutions.NMR spectra of La1-xYxScO3 exhibited significant broadening, resulting from distributions of both quadrupolar and chemical shift parameters, owing to the disordered nature of the material. In contrast to previous single-crystal studies, which reveal small deficiencies at both the lanthanide and oxygen sites, the powder samples studied herein are found to be stoichiometric.
Johnston , K E , Mitchell , M , Blanc , F , Lightfoot , P & Ashbrook , S E M 2013 , ' Structural study of La 1-x Y x ScO 3 , combining neutron diffraction, solid-state NMR, and first-principles DFT calculations ' Journal of Physical Chemistry C , vol 117 , no. 5 , pp. 2252-2265 . DOI: 10.1021/jp310878b
Journal of Physical Chemistry C
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: 10.1021/jp310878b
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