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首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >Sc_2(MoO_4)_3 and Sc_2(WO_4)_3: Halide Flux Growth of Single Crystals and ~(45)Sc Solid-state NMR
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Sc_2(MoO_4)_3 and Sc_2(WO_4)_3: Halide Flux Growth of Single Crystals and ~(45)Sc Solid-state NMR

机译：Sc_2（MoO_4）_3和Sc_2（WO_4）_3：单晶的卤化物通量生长和〜（45）Sc固态NMR

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摘要

Single crystals of Sc_2(TO_4)_3 with T = Mo and W were synthesized from Sc_2O_3, MoO_3, and WO_3 at 1223 K in NaCl / KCI as solvent. Both structures were refined from X-ray diffractometer data: Pbcn, a = 1325.1(1), b = 954.9(1), c = 964.4(1) pm, wR2 = 0.0425, 2097 F~2, 79 variables for Sc_2(MoO_4)_3 and a = 1332.9(9), b = 959.4(7), c = 967.9(2) pm, wR2 = 0.0384, 1971 F~2, 79 variables for Sc_2(WO_4)_3. The structures consist of a three-dimensional network of corner-sharing ScO_(6/2) octahedra and two crystallographically independent TO_(4/2)tetrahedra. ~(45)Sc MAS NMR spectra show sharp single resonances in accordance with the crystallographic data. The quadrupolar interaction parameters obtained from a simulation of the full ~(45)Sc MAS NMR spectra are found to be in good agreement with those obtained from DFT calculations of the electric field gradient.
机译：在1223 K的NaCl / KCl溶液中，由Sc_2O_3，MoO_3和WO_3合成了T = Mo和W的Sc_2（TO_4）_3单晶。两种结构均通过X射线衍射仪数据精制而成：Pbcn，a = 1325.1（1），b = 954.9（1），c = 964.4（1）pm，wR2 = 0.0425，2097 F〜2，79个Sc_2（MoO_4）变量）_3和a = 1332.9（9），b = 959.4（7），c = 967.9（2）pm，wR2 = 0.0384、1971 F〜2，Sc_2（WO_4）_3的79个变量。该结构由角共享ScO_（6/2）八面体和两个晶体学独立的TO_（4/2）四面体的三维网络组成。 〜（45）Sc MAS NMR光谱根据晶体学数据显示出尖锐的单共振。发现从模拟整个〜（45）Sc MAS NMR光谱获得的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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