中子衍射
价(化学)
结构精修
晶体结构
化学
结晶学
离子
核密度
离子键合
中子散射
离子电导率
单晶
粉末衍射
材料科学
中子
电解质
物理化学
原子物理学
核物理学
电极
物理
核物质
核子
有机化学
作者
Maykel Manawan,Evvy Kartini,Maxim Avdeev
标识
DOI:10.1107/s1600576721008700
摘要
Li 3 PO 4 is known to demonstrate Li + ionic conductivity, making it a good candidate for solid electrolytes in all-solid batteries. Understanding the crystal structure and its connection to Li + diffusion is essential for further rational doping to improve the ionic transport mechanism. The purpose of this study is to investigate this mechanism using anisotropic displacement parameters (ADPs), nuclear density distribution and bond valence mapping. In situ neutron powder diffraction experiments have been performed using the high-resolution powder diffractometer ECHIDNA at the OPAL reactor, Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, NSW, Australia. The ADPs and nuclear density distribution were determined from the analysis of neutron diffraction data using the Rietveld method, whereas the bond valence map was calculated from the refined structure. The crystal structure remained unchanged as the temperature was increased (3, 100, 300 and 400 K). However, the ADPs show a greater increase in anisotropy in the a and b axes compared with the c axis, indicating the tendency of the ionic movement. By combining nuclear density distribution and bond valence mapping, the most likely lithium-ion diffusion in the crystal structure can be visualized.
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