微晶
材料科学
化学计量学
结晶学
透射电子显微镜
单晶
中子衍射
晶体生长
衍射
空位缺陷
相(物质)
分析化学(期刊)
晶体缺陷
Crystal(编程语言)
晶体结构
化学
纳米技术
光学
物理化学
程序设计语言
物理
有机化学
色谱法
计算机科学
作者
Y. Janssen,Dhamodaran Santhanagopalan,Danna Qian,Miaofang Chi,Xiaoping Wang,Christina Hoffmann,Ying Shirley Meng,Peter G. Khalifah
摘要
Improved methods for the flux growth of single crystals of the important battery material LiFePO4 have been developed, allowing the facile preparation of single crystals up to 1 cm across with well-developed facets at relatively low temperatures. The structural characterization of these samples by both powder X-ray diffraction and single crystal diffraction (X-ray and neutron) indicates that the samples are typically stoichiometric with a very low concentration of Fe defects on the Li site, though crystals with larger concentrations of defects can be specifically grown using Fe-rich fluxes. These defects occur through the formation of a Fe-rich (Li1–2xFex)FePO4 partial solid solution, in contrast to the antisite defects more commonly discussed in the literature which would preserve the ideal LiFePO4 stoichiometry. The LiFePO4 defects are shown to be sarcopside-like (2 Li+ → Fe2+ + vacancy) based on compositions refined from single crystal diffraction data, the observed dependence of unit cell parameters on defect concentration, and their observed phase behavior (defects only appear in growths from fluxes which are Fe-rich relative to stoichiometric LiFePO4). The distribution of defects has been studied by aberration corrected scanning transmission electron microscopy and was found to be highly inhomogenous, suggesting that defect-containing crystals may consist of endotaxial intergrowths of olivine LiFePO4 and sarcopside Fe3(PO4)2 in a manner that minimizes the detrimental influence of FeLi defects on the rate of Li-ion transport within crystallites.
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