期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 5, 页码 2252-2265出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp310878b
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资金
- eDIKT initiative
- EPSRC [EP/E041825/1]
- French foreign office for a post doctoral Lavoisier fellowship [530227G]
- Engineering and Physical Sciences Research Council [EP/E041825/1, EP/J501542/1, EP/F018096/1] Funding Source: researchfish
- EPSRC [EP/F018096/1, EP/E041825/1] Funding Source: UKRI
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.
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