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Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2018-01-22 00:00:00 , DOI: 10.1021/acs.inorgchem.7b02617 Aydar Rakhmatullin 1 , Ilya B. Polovov , Dmitry Maltsev , Mathieu Allix 1 , Vladimir Volkovich , Andrey V. Chukin , Miroslav Boča 2 , Catherine Bessada 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2018-01-22 00:00:00 , DOI: 10.1021/acs.inorgchem.7b02617 Aydar Rakhmatullin 1 , Ilya B. Polovov , Dmitry Maltsev , Mathieu Allix 1 , Vladimir Volkovich , Andrey V. Chukin , Miroslav Boča 2 , Catherine Bessada 1
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The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder X-ray diffraction and solid-state NMR. The structure of K5Sc3F14 was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structures of NaScF4, Li3ScF6, KSc2F7, and Na3ScF6 compounds were studied in detail from solid-state 19F and 45Sc NMR experiments. The 45Sc chemical shift ranges for six- and seven-coordinated scandium environments were defined. The 19F chemical shift ranges for bridging and terminal fluorine atoms were also determined. First-principles calculations of the 19F and 45Sc NMR parameters were carried out using plane-wave basis sets and periodic boundary conditions (CASTEP), and the results were compared with the experimental data. A good agreement between the calculated shielding constants and experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid-state 45Sc NMR spectroscopy.
中文翻译：
碱性氟scan酸盐的结构表征的组合方法：固态NMR，粉末X射线衍射和密度泛函理论计算
此处使用结合粉末X射线衍射和固态NMR的表征方法介绍了几种氟scan酸盐化合物的结构。根据粉末X射线衍射数据进行的Rietveld精制，完全确定了K 5 Sc 3 F 14的结构。此外，通过固态19 F和45 Sc NMR实验详细研究了NaScF 4，Li 3 ScF 6，KSc 2 F 7和Na 3 ScF 6化合物的局部结构。在45定义了六配位和七配位environments环境的Sc化学位移范围。的19米桥接和终端氟原子˚F化学位移范围还测定。使用平面波基集和周期性边界条件（CASTEP）对19 F和45 Sc NMR参数进行了第一性原理计算，并将结果与实验数据进行了比较。在计算的屏蔽常数和实验化学位移之间获得了良好的一致性。这证明了在固态45 Sc NMR光谱的光谱分配中计算方法的良好潜力。
更新日期：2018-01-22
中文翻译：
碱性氟scan酸盐的结构表征的组合方法：固态NMR，粉末X射线衍射和密度泛函理论计算
此处使用结合粉末X射线衍射和固态NMR的表征方法介绍了几种氟scan酸盐化合物的结构。根据粉末X射线衍射数据进行的Rietveld精制，完全确定了K 5 Sc 3 F 14的结构。此外，通过固态19 F和45 Sc NMR实验详细研究了NaScF 4，Li 3 ScF 6，KSc 2 F 7和Na 3 ScF 6化合物的局部结构。在45定义了六配位和七配位environments环境的Sc化学位移范围。的19米桥接和终端氟原子˚F化学位移范围还测定。使用平面波基集和周期性边界条件（CASTEP）对19 F和45 Sc NMR参数进行了第一性原理计算，并将结果与实验数据进行了比较。在计算的屏蔽常数和实验化学位移之间获得了良好的一致性。这证明了在固态45 Sc NMR光谱的光谱分配中计算方法的良好潜力。
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