State Key Lab of Advanced Technology for Materials Synthesis and Processing , Wuhan University of Technology , Wuhan 430070 , People's Republic of China.
Inorg Chem. 2018 Jul 16;57(14):8390-8395. doi: 10.1021/acs.inorgchem.8b01034. Epub 2018 Jun 28.
Solid state magic angle spinning nuclear magnetic resonance (NMR) and X-ray diffraction (XRD) were used to investigate the inverse behavior and vacancy disorder in alumina-rich spinel, MgAlO (0 ≤ x ≤ 0.86). Simulation and integration of NMR spectra have been developed for probing the population of Al located in different coordinated environments. Rietveld profile refinements were performed for powder XRD spectra by combining with NMR analysis. With changes in the composition, inversion disorder and cationic vacancies coexisting in tetrahedral and octahedral coordinations fluctuate in amount in the crystal lattice. The coordination polyhedra in the crystal structure can adjust the volume to variations of composition, anion parameter, and inverse parameter. This opens a window to the design and functionalization of spinel materials.
采用固态魔角旋转核磁共振（NMR）和 X 射线衍射（XRD）研究了富氧化铝尖晶石 MgAlO（0 ≤ x ≤ 0.86）中的反位行为和空位无序。NMR 谱的模拟和积分已被开发用于探测位于不同配位环境中的 Al 的分布。通过与 NMR 分析相结合，对粉末 XRD 谱进行了 Rietveld 精修。随着组成的变化，四面体和八面体配位中的反位无序和阳离子空位共存的数量在晶格中波动。晶体结构中的配位多面体可以调节体积以适应组成、阴离子参数和反位参数的变化。这为尖晶石材料的设计和功能化开辟了一个窗口。
