Show simple item record

Files in this item

Thumbnail

Item metadata

dc.contributor.authorJohnston, Karen Elizabeth
dc.contributor.authorMitchell, Martin
dc.contributor.authorBlanc, Frederic
dc.contributor.authorLightfoot, Philip
dc.contributor.authorAshbrook, Sharon Elizabeth
dc.date.accessioned2014-02-28T13:01:06Z
dc.date.available2014-02-28T13:01:06Z
dc.date.issued2013-02-07
dc.identifier.citationJohnston , 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/jp310878ben
dc.identifier.issn1932-7447
dc.identifier.otherPURE: 47915971
dc.identifier.otherPURE UUID: b6bb857e-27c9-4173-949d-0d829fa7a10c
dc.identifier.otherWOS: 000314907700032
dc.identifier.otherScopus: 84873442545
dc.identifier.otherORCID: /0000-0002-4538-6782/work/56638899
dc.identifier.otherORCID: /0000-0001-7048-3982/work/59464404
dc.identifier.urihttp://hdl.handle.net/10023/4480
dc.description.abstractThe 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.extent14
dc.language.isoeng
dc.relation.ispartofJournal of Physical Chemistry Cen
dc.rightsThis 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/jp310878ben
dc.subjectQuadrupolar nucleien
dc.subjectSpectroscopyen
dc.subjectAdiabatic pulsesen
dc.subjectCationen
dc.subjectQuantum MAS-NMRen
dc.subjectLA-139 NMRen
dc.subjectCrystal-structureen
dc.subjectRare-earth orthoferritesen
dc.subjectPolaris powder diffractometeren
dc.subjectPerovskite-like compoundsen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleStructural study of La1-xYxScO3, combining neutron diffraction, solid-state NMR, and first-principles DFT calculationsen
dc.typeJournal articleen
dc.contributor.sponsorEPSRCen
dc.contributor.sponsorEPSRCen
dc.contributor.sponsorEPSRCen
dc.contributor.sponsorEPSRCen
dc.contributor.sponsorEPSRCen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1021/jp310878b
dc.description.statusPeer revieweden
dc.identifier.grantnumberEP/E041825/1en
dc.identifier.grantnumberEP/J501542/1en
dc.identifier.grantnumberEP/J501542/1en
dc.identifier.grantnumberEP/F018096/1en
dc.identifier.grantnumberEP/J501542/1en


This item appears in the following Collection(s)

Show simple item record