Cation and Anion Transfer in Quinuclidinium Hexafluorophosphate Plastic Crystal: Role of Constituent Ions and the Crystalline Structure,The Journal of Physical Chemistry C

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Cation and Anion Transfer in Quinuclidinium Hexafluorophosphate Plastic Crystal: Role of Constituent Ions and the Crystalline Structure
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-09-21 , DOI: 10.1021/acs.jpcc.1c05891
Xue Lan ₁ , Xin Wang ₂ , Dong Xue Zhang ₂ , Tiancheng Mu ₁ , Xiao Zheng Lan ₂

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This research demonstrates the cation and anion transfer of an organic ionic plastic crystal (OIPC), quinuclidinium hexafluorophosphate ([HQ]PF₆), in the pure state and mixtures doped with lithium or chloride ions. The pure material and the mixtures show relatively simple thermal behaviors. Powder X-ray diffraction determined a cubic crystal structure, a common feature of OIPCs, in the high-temperature phase of the pure material. Solid-state nuclear resonance spectra of the pure material reveal rotation-assisted ion mobility and the presence of the plastic crystal phase. The ionic conductivity of the mixtures doped with lithium ions and chloride ions increases significantly. Arrhenius conduction behaviors are observed in both the pure material and ion-doped mixtures, with effective activation energies of ∼60–110 kJ mol^–1. Ionic conductivity also implies that ions transfer either through the bulk crystal or via grain boundaries. This is the first time that the cation and anion transfer in a quinuclidinium-based OIPC is reported, and the anion (here Cl^–) is transferred in plastic crystal systems where solid solutions are likely formed. Different ion conduction behaviors of the pure and doped materials are closely associated with shapes and relative sizes of constituent ions. The results provide useful information to improve the understanding of structure–property relationships in OIPCs.

中文翻译：

六氟磷酸奎宁环塑料晶体中的阳离子和阴离子转移：组成离子的作用和晶体结构

本研究展示了有机离子塑料晶体 (OIPC)、六氟磷酸奎宁环 ([HQ]PF ₆)，在纯态和掺有锂或氯离子的混合物中。纯材料和混合物表现出相对简单的热行为。粉末 X 射线衍射在纯材料的高温相中确定了立方晶体结构，这是 OIPC 的一个共同特征。纯材料的固态核共振光谱揭示了旋转辅助离子迁移率和塑性晶相的存在。掺杂锂离子和氯离子的混合物的离子电导率显着增加。在纯材料和离子掺杂混合物中均观察到阿伦尼乌斯传导行为，有效活化能为 ~60–110 kJ mol ^–1. 离子电导率也意味着离子通过块状晶体或通过晶界转移。这是首次报道了基于奎宁环的 OIPC 中的阳离子和阴离子转移，并且阴离子（此处为 Cl ^-）在可能形成固溶体的塑料晶体系统中转移。纯材料和掺杂材料的不同离子传导行为与组成离子的形状和相对尺寸密切相关。结果提供了有用的信息，以提高对 OIPC 中结构-性质关系的理解。

更新日期：2021-09-30

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