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首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >PbO / PbF_2 flux growth of YScO_3 and LaScO_3 single crystals - Structure and solid-state NMR spectroscopy
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PbO / PbF_2 flux growth of YScO_3 and LaScO_3 single crystals - Structure and solid-state NMR spectroscopy

机译：YScO_3和LaScO_3单晶的PbO / PbF_2通量增长-结构和固态NMR光谱

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摘要

Well-shaped small single crystals of the orthorhombic perovskites YScO _3 and LaScO_3 were grown from mixtures of the corresponding sesquioxides RE_2O_3 in PbO/PbF_2 fluxes. Both structures were refined from single-crystal diffractometer data: GdFeO3-type, Pnma, a = 570.68(7), b = 789.3(1), c = 542.44(7) pm, wR2 = 0.0363, 448 F ~2 values for Y_(0.96)ScO_(2.94), and a = 579.68(9), b = 810.3(2), c = 568.3(1) pm, wR2 = 0.0387, 513 F~2 values for La _(0.94)ScO_(2.91), with 32 variables per refinement. The 4c rare-earth sites of both perovskites show small defects which are charge-compensated by defects on both oxygen sites, leading to the compositions LaiScO_(2.91) and Y_(0.96)ScO_(2.94) for the investigated crystals. The rare-earth sites have been characterized by ~(89)Y and ~(45)Sc magic-angle spinning (MAS) NMR. The ~(45)Sc quadrupolar interaction parameters extracted from these spectra by simulations are found to be in good agreement with those obtained from DFT calculations of the electric field gradient.
机译：斜方钙钛矿YScO_3和LaScO_3的形状良好的小单晶由相应的倍半氧化物RE_2O_3在PbO / PbF_2助熔剂中的混合物生长而成。两种结构均根据单晶衍射仪数据精制而成：GdFeO3型，Pnma，a = 570.68（7），b = 789.3（1），c = 542.44（7）pm，wR2 = 0.0363，Y的448 F〜2值（0.96）ScO_（2.94），a = 579.68（9），b = 810.3（2），c = 568.3（1）pm，wR2 = 0.0387，La _（0.94）ScO_（2.91）的513 F〜2值，每个优化有32个变量。两种钙钛矿的4c稀土位点均显示出小的缺陷，这些缺陷由两个氧位点上的缺陷进行电荷补偿，从而导致所研究晶体的成分LaiScO_（2.91）和Y_（0.96）ScO_（2.94）。稀土位点已通过〜（89）Y和〜（45）Sc魔角旋转（MAS）NMR进行了表征。发现通过仿真从这些光谱中提取的〜（45）Sc四极相互作用参数与从电场梯度的DFT计算获得的参数非常一致。

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