Structural study of La1-xYxScO3, combining neutron diffraction, solid-state NMR, and first-principles DFT calculations
MetadataShow full item record
Altmetrics Handle Statistics
Altmetrics DOI Statistics
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 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
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
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Showing items related by title, author, creator and subject.
Constitutionally selective dynamic covalent nanoparticle assembly Marro, Nicolas; Suo, Rongtian; Naden, Aaron B.; Kay, Euan R. (2022-07-28) - Journal articleThe future of materials chemistry will be defined by our ability to precisely arrange components that have considerably larger dimensions and more complex compositions than conventional molecular or macromolecular building ...
High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal-organic frameworks, STAM-1 and HKUST-1 Dawson, Daniel M.; Jamieson, Lauren E.; Mohideen, M. Infas H.; McKinlay, Alistair C.; Smellie, Iain A.; Cadou, Romain; Keddie, Neil S.; Morris, Russell E.; Ashbrook, Sharon E. (2012-11) - Journal articleSolid-state C-13 magic-angle spinning (MAS) NMR spectroscopy is used to investigate the structure of the Cu(II)-based metal-organic frameworks (MOFs), HKUST-1 and STAM-1, and the structural changes occurring within these ...
Calculating NMR parameters in aluminophosphates : evaluation of dispersion correction schemes Sneddon, Scott; Dawson, Daniel M.; Pickard, Chris J.; Ashbrook, Sharon E. (2014-02) - Journal articlePeriodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate ...