Crystal structure, Hirshfeld surfaces analysis, infrared-raman, and UV spectra of octylenediammonium pentachlorobismuthate NH3(CH2)8NH3BiCl5

NH3(CH2)(8)NH3BiCl5 compound crystallized at 296 K in the monoclinic system, with the space group P2(1)/c (Z = 4), and parametrs: a = 12.5130(13) angstrom, b = 12.3251(9) angstrom, c = 12.0396(15) angstrom, beta = 104.802(8)degrees. Its crystal structure is consisted of organic cations +NH3(CH2)(8)NH3+ linked to Bi2Cl104- dimers, which are composed of two distorted octahedral BiCl63- sharing an edge. The anions and cations are linked by weak hydrogen N-H center dot center dot center dot Cl bonding. The 3D Hirshfeld surface analysis is used in the construction of the 2D fingerprint plots, to analyze the significant intermolecular interactions in the crystal network, and to determine the contribution of such interactions in the crystal structure. DSC analysis showed that this compound presents two irreversible phase transitions at high temperatures near 198 and 218 degrees C, observed at first and second heating. Characteristic bands observed at room temperature in Infrared (400-40 00 cm(-1)) and Raman (50-3500 cm(-1)) spectra are assigned and interpreted based on factor group analysis for +NH3(CH2)(8)NH3+ cations and Bi2Cl104- anions, linked together by hydrogen bonding. The compound presents indigo-blue photoluminescence (PL) with a broad emission signal at 475 nm (2.609 eV) when it was excited with lambda(max) excitation = 400 nm (3.099 eV), which suggests potential applications in UV detection and optical materials for this compound. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The NH3(CH2)(8)NH3BiCl5 compound crystallizes in the monoclinic system with weak hydrogen bonding, and demonstrates two irreversible phase transitions at high temperatures. When excited at 400 nm, it exhibits indigo-blue photoluminescence with a broad emission signal at 475 nm.