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Structural study of La1-xYxScO3, combining neutron diffraction, solid-state NMR, and first-principles DFT calculations
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dc.contributor.author | Johnston, Karen Elizabeth | |
dc.contributor.author | Mitchell, Martin | |
dc.contributor.author | Blanc, Frederic | |
dc.contributor.author | Lightfoot, Philip | |
dc.contributor.author | Ashbrook, Sharon Elizabeth | |
dc.date.accessioned | 2014-02-28T13:01:06Z | |
dc.date.available | 2014-02-28T13:01:06Z | |
dc.date.issued | 2013-02-07 | |
dc.identifier | 47915971 | |
dc.identifier | b6bb857e-27c9-4173-949d-0d829fa7a10c | |
dc.identifier | 000314907700032 | |
dc.identifier | 84873442545 | |
dc.identifier.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 | en |
dc.identifier.issn | 1932-7447 | |
dc.identifier.other | ORCID: /0000-0002-4538-6782/work/56638899 | |
dc.identifier.other | ORCID: /0000-0001-7048-3982/work/59464404 | |
dc.identifier.uri | https://hdl.handle.net/10023/4480 | |
dc.description.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. | |
dc.format.extent | 14 | |
dc.format.extent | 14077720 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Physical Chemistry C | en |
dc.subject | Quadrupolar nuclei | en |
dc.subject | Spectroscopy | en |
dc.subject | Adiabatic pulses | en |
dc.subject | Cation | en |
dc.subject | Quantum MAS-NMR | en |
dc.subject | LA-139 NMR | en |
dc.subject | Crystal-structure | en |
dc.subject | Rare-earth orthoferrites | en |
dc.subject | Polaris powder diffractometer | en |
dc.subject | Perovskite-like compounds | en |
dc.subject | QD Chemistry | en |
dc.subject.lcc | QD | en |
dc.title | Structural study of La1-xYxScO3, combining neutron diffraction, solid-state NMR, and first-principles DFT calculations | en |
dc.type | Journal article | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1021/jp310878b | |
dc.description.status | Peer reviewed | en |
dc.identifier.grantnumber | EP/E041825/1 | en |
dc.identifier.grantnumber | EP/J501542/1 | en |
dc.identifier.grantnumber | EP/J501542/1 | en |
dc.identifier.grantnumber | EP/F018096/1 | en |
dc.identifier.grantnumber | EP/J501542/1 | en |
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