Ordered B-site vacancies in an ABX3 formate perovskite,Journal of the American Chemical Society

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Ordered B-site vacancies in an ABX3 formate perovskite
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2019-10-30 , DOI: 10.1021/jacs.9b09358
Hanna L B Boström _{1,

2} , Jonas Bruckmoser ₃ , Andrew L Goodwin ₁

Affiliation

We report the synthesis and structural characterisation of the ABX3 perovskite frameworks [C(NH2)3]Mn2+1-x(Fe3+2x/3,Vx/3)(HCOO)3 (V = B-site vacancy). For sufficiently large x, the vacancies order, lowering the crystal symmetry. This system establishes B-site vacancies as a new type of defect in formate perovskites, and one with important chemical, structural, and functional implications. Monte Carlo simulations driven by a nearest-neighbour vacancy repulsion model show checkerboard vacancy order to emerge for x > 0.6, in accord with experiment.

中文翻译：

ABX3 甲酸钙钛矿中的有序 B 位空位

我们报告了 ABX3 钙钛矿骨架 [C(NH2)3]Mn2+1-x(Fe3+2x/3,Vx/3)(HCOO)3（V = B 位空位）的合成和结构表征。对于足够大的 x，空位有序，降低了晶体对称性。该系统将 B 位空位建立为甲酸钙钛矿中的一种新型缺陷，并且具有重要的化学、结构和功能意义。由最近邻空位排斥模型驱动的蒙特卡罗模拟显示，与实验一致，x > 0.6 时出现棋盘空位顺序。

更新日期：2019-10-30

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