AI 中文总结
该研究重新测定Zn(hba)结构，用几何等论据提出关联无序通用模型并与特鲁谢平铺联系，通过模拟证明模型与相关结构一致，展示了特鲁谢平铺形式主义描述框架材料关联无序的潜力。
AI 中文摘要
我们重新测定了无序金属有机框架Zn(hba)（hba$^{2 -}$ = 4 - 羟基苯甲酸二价阴离子）的结构。通过单晶X射线衍射测量，我们对该材料实验观察到的结构化漫散射进行了表征，这是强关联无序的特征。我们用几何和晶体化学论据为Zn(hba)中的关联无序提出了一个通用模型，然后将该模型与所谓特鲁谢平铺的一个具体实现联系起来。通过蒙特卡罗模拟，我们证明所建立的模型与先前描述的平均晶体结构解以及这里报道的结构化漫散射均一致。具有不同但相关化学性质的有序类似物的存在表明在这类金属有机框架中控制关联无序的可能性。我们的研究说明了特鲁谢平铺形式主义在更广泛地描述和理解框架材料中发生的关联无序方面的潜力——即使是在化学和晶体学上不同的材料中。
英文摘要
We redetermine the structure of the disordered metal-organic framework Zn(hba) (hba$^{2-}$ = the dianion of 4-hydroxybenzoic acid). Using single-crystal X-ray diffraction measurements, we characterise the structured diffuse scattering that is experimentally observed for this material and which is characteristic of strongly correlated disorder. We use geometric and crystal chemical arguments to propose a general model for correlated disorder in Zn(hba), and then relate this model to a specific realisation of so-called Truchet tilings. Using Monte Carlo simulations, we proceed to show that the model so developed is simultaneously consistent with both the average crystal structure solution described previously, and the structured diffuse scattering reported here. The existence of ordered analogues with different, but related, chemistry suggests scope for control over correlated disorder in this family of metal-organic frameworks. Our study illustrates the potential for a Truchet-tile formalism to help describe and understand more generally the correlated disorder that occurs in framework materials - even amongst those that are chemically and crystallographically dissimilar.
