High pressure and elastic properties of a guanidinium-formate hybrid perovskite

Autor:	Lin-Sui Li, Yu-Hui Tan, Hong-Qiang Gao, Chao Li, Wen-Juan Wei, Yun Zhi Tang
Rok vydání:	2020
Předmět:	Inorganic Chemistry Diffraction Materials science Octahedron Hydrogen bond Molecule Thermodynamics Density functional theory Anisotropy Principal axis theorem Moduli
Zdroj:	Dalton Transactions. 49:7228-7233
ISSN:	1477-9234 1477-9226
DOI:	10.1039/c9dt04805g
Popis:	The high pressure and elastic properties of a hybrid ABX3-type perovskite, [C(NH2)3][Cd(HCOO)3] (CdGF), based on the A-site guest molecules are revealed via combining the high-pressure synchrotron X-ray diffraction experiments with density functional theory (DFT) calculations. The experimental results indicate that the anisotropic axial compressibilities are Ka = 2.8(4) and Kc = 20.9(10) TPa-1 within the pressure scope of 4.12 GPa, and calculations reveal the microscopic evolution of structure under pressure and demonstrate that this structural anisotropy is a consequence of the directional guest molecule and the cooperative effect of hydrogen bonding and octahedral tilting. In addition, full elastic constants of the perovskite were calculated to describe Young's moduli, shear moduli and Poisson's ratios. Notably, these discrete moduli are governed by the orientational guest molecule suggesting that the perovskite may display positive (negative) linear compression if it is flexible (rigid) along one principal axis.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d1a5793369154ace3b43acf4edf7eba https://doi.org/10.1039/c9dt04805g Zobrazit plný text záznamu