The synthesis, characterization, and theoretical analysis of (NH4)3PbCl5

Abstract

A new compound, namely (NH₄)₃PbCl₅, has been synthesized via a low-temperature molten salt method in a closed system. It crystallizes in the orthorhombic Pnma (No. 62) space group. The crystal structure of (NH₄)₃PbCl₅ features a distinct three-dimensional network constructed via hydrogen bonds that exist between ammonium and chloride anions. The UV-Vis-NIR diffuse reflectance spectrum displays a short UV cutoff edge at about 256 nm. Besides, the thermal behavior (TG and DSC) was also analyzed. To better understand the structure–property relationships of (NH₄)₃PbCl₅, theoretical calculations based on density functional theory were also performed. The result shows that the birefringence is expected to be about 0.050 at 1064 nm, and the bandgap is about 4.45 eV, which is consistent with the experimental result.