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Structural study of La1-xYxScO3, combining neutron diffraction, solid-state NMR, and first-principles DFT calculations

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Date
07/02/2013
Author
Johnston, Karen Elizabeth
Mitchell, Martin
Blanc, Frederic
Lightfoot, Philip
Ashbrook, Sharon Elizabeth
Funder
EPSRC
EPSRC
EPSRC
EPSRC
EPSRC
Grant ID
EP/E041825/1
EP/J501542/1
EP/J501542/1
EP/F018096/1
EP/J501542/1
Keywords
Quadrupolar nuclei
Spectroscopy
Adiabatic pulses
Cation
Quantum MAS-NMR
LA-139 NMR
Crystal-structure
Rare-earth orthoferrites
Polaris powder diffractometer
Perovskite-like compounds
QD Chemistry
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Abstract
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.
Citation
Johnston , K E , Mitchell , M , Blanc , F , Lightfoot , P & Ashbrook , S E 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 . https://doi.org/10.1021/jp310878b
Publication
Journal of Physical Chemistry C
Status
Peer reviewed
DOI
https://doi.org/10.1021/jp310878b
ISSN
1932-7447
Type
Journal article
Rights
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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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/4480

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