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首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)(2), a Material with Promising Luminescent Properties
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On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)(2), a Material with Promising Luminescent Properties

机译：关于使用动态衍射理论从电子衍射数据中细化晶体结构的方法：在具有发光性能的材料KLa5O5（VO4）（2）中的应用

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A new lanthanum oxide, KLa5O5(VO4)(2), was synthesized using a flux growth technique that involved solid-state reaction under an air atmosphere at 900 degrees C. The crystal structure was solved and refined using an innovative approach recently established and based on three-dimensional (3D) electron diffraction data, using precession of the electron beam and then validated against Rietveld refinement and denisty functional theory (DFT) calculations. It crystallizes in a monoclinic unit cell with space group C2/m and has unit cell parameters of a = 20.2282(14) angstrom, b = 5.8639(4) angstrom, c = 12.6060(9) angstrom, and beta = 117.64(1)degrees. Its structure is built on Cresnel-like two-dimensional (2D) units (La5O5) of 4*3 (OLa4) tetrahedra, which run parallel to (001) plane, being surrounded by isolated VO4 tetrahedra. Four isolated vanadate groups create channels that host K+ ions. Substitution of K+ cations by another alkali metal is possible, going from lithium to rubidium. Li substitution led to a similar phase with a primitive monoclinic unit cell. A complementary selected area electron diffraction (SAED) study highlighted diffuse streaks associated with stacking faults observed on high-resolution electron microscopy (HREM) images of the lithium compound. Finally, preliminary catalytic tests for ethanol oxidation are reported, as luminescence evidence. This paper also describes how solid-state chemists can take advantages of recent progresses in electron crystallography, assisted by DFT calculations and powder X-ray diffraction (PXRD) refinements, to propose new structural types with potential applications to the physicist community.
机译：使用助熔剂生长技术合成了一种新的氧化镧KLa5O5（VO4）（2），该技术涉及在900摄氏度的空气气氛下进行固态反应。使用最近建立并基于利用电子束的进动，在三维（3D）电子衍射数据上进行了验证，然后针对Rietveld精细化和密度泛函理论（DFT）计算进行了验证。它在空间群为C2 / m的单斜晶胞中结晶，晶胞参数为a = 20.2282（14）埃，b = 5.8639（4）埃，c = 12.6060（9）埃和beta = 117.64（1）度。它的结构建立在4 * 3（OLa4）四面体的Cresnel状二维（2D）单元（La5O5）上，平行于（001）平面，被孤立的VO4四面体包围。四个独立的钒酸盐基团创建了承载K +离子的通道。 K +阳离子可能被另一种碱金属取代，从锂到rub。锂取代导致与原始单斜晶胞相似的相。补充选择区域电子衍射（SAED）研究突出显示了与锂化合物的高分辨率电子显微镜（HREM）图像上观察到的堆叠缺陷相关的弥散条纹。最后，报道了乙醇氧化的初步催化测试，作为发光证据。本文还描述了固态化学家如何利用电子晶体学的最新进展，并借助DFT计算和粉末X射线衍射（PXRD）的改进，提出对物理学家界具有潜在应用潜力的新结构类型。

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