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首页> 外文期刊>Crystal growth & design >Crystal Growth through Field-Assisted Electrochemical Redox and Ion-Exchange Reactions: A Case Study of K4.2Na3.8Si46 Clathrate-I
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Crystal Growth through Field-Assisted Electrochemical Redox and Ion-Exchange Reactions: A Case Study of K4.2Na3.8Si46 Clathrate-I

机译：通过场辅助电化学氧化还原和离子交换反应的晶体生长：K4.2Na3.8Si46 Clathrate-I的案例研究

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摘要

Single crystals of the ternary clathrate-I compound K4.2Na3.8Si46 were grown by a unique ion-exchange process employing spark plasma sintering (SPS). Single crystal structure refinements of clathrate-I K4.2Na3.8Si46 at 100 and 300 K indicate that the 6d crystallographic site contains both Na and K. Extended Huckel tight binding calculations suggest that K4.2Na3.8Si46 is metallic and that the Fermi level lies within bands having Si Si antibonding character. The selective synthesis of clathrate-I and -II compositions was possible by changing the reaction temperature. Our results indicate that SPS can be employed in electrochemical redox and ion-exchange reactions simultaneously, thus allowing for the rapid synthesis of single crystals of multinary inorganic clathrate phases that cannot be accessible by traditional crystal growth techniques.
机译：三元包合物-I化合物K4.2Na3.8Si46的单晶通过采用火花等离子体烧结（SPS）的独特离子交换工艺生长。包合物-I K4.2Na3.8Si46在100和300 K时的单晶结构细化表明6d晶体学位点同时包含Na和K。扩展的Huckel紧密结合计算表明K4.2Na3.8Si46是金属的，费米能级位于具有Si Si抗粘结特性的带内。通过改变反应温度，可以选择性地合成包合物-I和-II的组合物。我们的结果表明，SPS可以同时用于电化学氧化还原和离子交换反应中，因此可以快速合成多元无机笼形相的单晶，而传统的晶体生长技术无法做到这一点。

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