ABX 甲酸盐钙钛矿中有序的 B 位空位

Ordered B-Site Vacancies in an ABX Formate Perovskite.

作者信息

Boström Hanna L B, Bruckmoser Jonas, Goodwin Andrew L

机构信息

Department of Chemistry , University of Oxford , Inorganic Chemistry Laboratory, South Parks Road , Oxford OX1 3QR , U.K.

Department of Chemistry, Ångström Laboratory , Uppsala University , Box 538, 751 21 Uppsala , Sweden.

出版信息

J Am Chem Soc. 2019 Nov 13;141(45):17978-17982. doi: 10.1021/jacs.9b09358. Epub 2019 Nov 1.

DOI:10.1021/jacs.9b09358

PMID:31663731

Abstract

We report the synthesis and structural characterization of the ABX perovskite frameworks [C(NH)]Mn(Fe,□)(HCOO) (□ = B-site vacancy). For large , the vacancies order, lowering the crystal symmetry. This system establishes B-site vacancies as a new type of defect in formate perovskites, with important chemical, structural, and functional implications. Monte Carlo simulations driven by nearest-neighbor vacancy repulsions show checkerboard vacancy order to emerge for > 0.6, in accord with experiment.

摘要

我们报道了ABX钙钛矿框架[C(NH)]Mn(Fe,□)(HCOO)（□ = B位空位）的合成及结构表征。对于较大的，空位有序排列，降低了晶体对称性。该体系将B位空位确立为甲酸盐钙钛矿中的一种新型缺陷，具有重要的化学、结构和功能意义。由最近邻空位排斥驱动的蒙特卡罗模拟表明，当 > 0.6时会出现棋盘状空位有序排列，这与实验结果一致。