论文标题
普鲁士蓝色类似物中的八面体倾斜
Octahedral tilting in Prussian blue analogues
论文作者
论文摘要
八面体倾斜是钙钛矿结构和功能的关键。在这里，我们展示了这些扭曲如何在相关的普鲁士蓝色类似物（PBA）中表现出来：带有公式a $ _x $ m [m $^{\ prime} $（cn）$ _ 6 $ _ 6 $ _ 6 $ _ {1-y Y} \ box _y \ box _y \ cdot n $ h $ h $ h $ h $ _2 $ _ALK的氰化物版本m $^{\ prime} $ =过渡金属，$ \ box $ =空缺/缺陷）。如果a = na或k，则倾斜度高为$ x $，而过渡金属起着不太重要的作用。外部静水压力几乎可以诱导倾斜过渡，而与化学计量计有关，而热过渡仅报告为$ x> 1 $。间质水可以改变由不同刺激引起的过渡，但是（DE）水合\ textit {se}不会导致倾斜。讨论了对关键功能的理性设计的影响 - 包括不当的铁电性和电化学性能。结果对于对相变的基本了解以及基于PBA的功能材料的开发很重要。
Octahedral tilting is key to the structure and functionality of perovskites. Here we show how these distortions manifest in the related Prussian blue analogues (PBAs): cyanide versions of double perovskites with formula A$_x$M[M$^{\prime}$(CN)$_6$]$_{1-y}\Box _y\cdot n$H$_2$O (A = alkali metal, M and M$^{\prime}$ = transition metals, $\Box$ = vacancy/defect). Tilts are favoured by high values of $x$ if A = Na or K, whereas the transition metals play a less important role. External hydrostatic pressure can induce tilt transitions nearly irrespective of the stoichiometry, whereas thermal transitions are only reported for $x>1$. Interstitial water can alter the transitions induced by a different stimulus, but (de)hydration \textit{per se} does not lead to tilts. Implications for rational design of critical functionality -- including improper ferroelectricity and electrochemical performance -- are discussed. The results are important for a fundamental understanding of phase transitions as well as for the development of functional materials based on PBAs.
