New Quasi-One-Dimensional Organic-Inorganic Hybrid Material: 1,3-Bis(4-piperidinium)propane Pentachlorobismuthate(III) Synthesis, Crystal Structure, and Spectroscopic Studies

Abstract

The organic-inorganic hybrid compound (C 13 H 28 N 2 ) BiCl 5 was synthesized by solvothermal method. The crystal structure was solved by single-crystal X-ray diffraction. The compound crystallizes in the orthorhombic system space group Cmc2 1 with a = 15.826 (4) Å, b = 18.746 (6) Å, c = 7.470 (3) Å, and Z = 4 . The crystal structure was refined down to R = 0.019 . It consists of corrugated layers of [BiCl 5 ] 2− chains, separated by organic [H 2 TMDP] 2+ cations (TMDP=1,3-Bis(4-piperidyl)propane = C 13 H 26 N 2 ). The crystal cohesion is achieved by hydrogen bonds N–H ⋯ Cl joining the organic and inorganic layers. The influence of the organic cations' flexibility is discussed. Raman and infrared spectra of the title compound were recorded in the range of 50–400 and 400–4000 cm −1 , respectively. Semiempirical parameter model three (PM3) method has been performed to derive the calculated IR spectrum. The crystal shape morphology was simulated using the Bravais-Friedel and Donnay-Harker model.