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Combining 27Al Solid-State NMR and First-Principles Simulations To Explore Crystal Structure in Disordered Aluminum Oxynitride
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2016-12-06 00:00:00 , DOI: 10.1021/acs.inorgchem.6b02360 Bingtian Tu 1 , Xin Liu 1 , Hao Wang 1 , Weimin Wang 1 , Pengcheng Zhai 1 , Zhengyi Fu 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2016-12-06 00:00:00 , DOI: 10.1021/acs.inorgchem.6b02360 Bingtian Tu 1 , Xin Liu 1 , Hao Wang 1 , Weimin Wang 1 , Pengcheng Zhai 1 , Zhengyi Fu 1
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The nuclear magnetic resonance (NMR) technique gives insight into the local information in a crystal structure, while Rietveld refinement of powder X-ray diffraction (PXRD) sketches out the framework of a crystal lattice. In this work, first-principles calculations were combined with the solid-state NMR technique and Rietveld refinement to explore the crystal structure of a disordered aluminum oxynitride (γ-alon). The theoretical NMR parameters (chemical shift, δiso, quadrupolar coupling constants, CQ, and asymmetry parameter, η) of Al22.5O28.5N3.5, predicted by the gauge-including projector augmented wave (GIPAW) algorithm, were used to facilitate the analytical investigation of the 27Al magic-angle spinning (MAS) NMR spectra of the as-prepared sample, whose formula was confirmed to be Al2.811O3.565N0.435 by quantitative analysis. The experimental δiso, CQ, and η of 27Al showed a small discrepancy compared with theoretical models. The ratio of aluminum located at the 8a to 16d sites was calculated to be 0.531 from the relative integration of peaks in the 27Al NMR spectra. The occupancies of aluminum at the 8a and 16d positions were determined through NMR investigations to be 0.9755 and 0.9178, respectively, and were used in the Rietveld refinement to obtain the lattice parameter and anion parameter of Al2.811O3.565N0.435. The results from 27Al NMR investigations and PXRD structural refinement complemented each other. This work provides a powerful and accessible strategy to precisely understand the crystal structure of novel oxynitride materials with multiple disorder.
中文翻译：
结合27 Al固态NMR和第一性原理模拟探索无序氮氧化铝中的晶体结构
核磁共振（NMR）技术可洞悉晶体结构中的局部信息，而粉末X射线衍射（PXRD）的Rietveld精修可勾勒出晶格的框架。在这项工作中，将第一性原理计算与固态NMR技术和Rietveld精制相结合，以探索无序氮氧化铝（γ-alon）的晶体结构。Al 22.5 O 28.5 N 3.5的理论NMR参数（化学位移，δiso，四极耦合常数C Q和不对称参数η）通过包括投影仪增强波（GIPAW）算法的预测被用于简化计算。的分析调查所制备样品的27 Al幻角纺丝（MAS）NMR光谱，通过定量分析证实其分子式为Al 2.811 O 3.565 N 0.435。与理论模型相比，27 Al的实验δiso，C Q和η显示出小的差异。从27 Al NMR光谱中的峰的相对积分计算出位于8 a至16 d位点的铝的比率为0.531 。铝在8 a和16 d处的占有率通过NMR研究确定其位置分别为0.9755和0.9178，并用于Rietveld提纯中以获得Al 2.811 O 3.565 N 0.435的晶格参数和阴离子参数。从结果27个的Al NMR调查和PXRD结构细化相互补充。这项工作提供了一种强大且可访问的策略，可以精确地了解具有多种疾病的新型氮氧化物材料的晶体结构。
更新日期：2016-12-06
中文翻译：
结合27 Al固态NMR和第一性原理模拟探索无序氮氧化铝中的晶体结构
核磁共振（NMR）技术可洞悉晶体结构中的局部信息，而粉末X射线衍射（PXRD）的Rietveld精修可勾勒出晶格的框架。在这项工作中，将第一性原理计算与固态NMR技术和Rietveld精制相结合，以探索无序氮氧化铝（γ-alon）的晶体结构。Al 22.5 O 28.5 N 3.5的理论NMR参数（化学位移，δiso，四极耦合常数C Q和不对称参数η）通过包括投影仪增强波（GIPAW）算法的预测被用于简化计算。的分析调查所制备样品的27 Al幻角纺丝（MAS）NMR光谱，通过定量分析证实其分子式为Al 2.811 O 3.565 N 0.435。与理论模型相比，27 Al的实验δiso，C Q和η显示出小的差异。从27 Al NMR光谱中的峰的相对积分计算出位于8 a至16 d位点的铝的比率为0.531 。铝在8 a和16 d处的占有率通过NMR研究确定其位置分别为0.9755和0.9178，并用于Rietveld提纯中以获得Al 2.811 O 3.565 N 0.435的晶格参数和阴离子参数。从结果27个的Al NMR调查和PXRD结构细化相互补充。这项工作提供了一种强大且可访问的策略，可以精确地了解具有多种疾病的新型氮氧化物材料的晶体结构。
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