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High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction.

Hybrid organic-inorganic 2-D perovskite bis-benzylammonium lead tetrachloride (BALC) is a room-temperature ferroelectric semiconductor. A structural phase transformation from the ambient Cmc21 structure is evident at 1.8 GPa from the Raman spectra, and this is confirmed by our high-pressure X-ray diffraction studies that point to a centrosymmetric structure Cmcm at 1.7 GPa. The ambient phase is recoverable on decompression. Using density functional theory calculations, we have studied the intermolecular and intramolecular vibrations to get an idea of the structural changes as a function of pressure. The high-pressure transition is identified to be due to a distortion in the PbCl6 octahedra and a conformation change in the molecule. There are several discontinuities, broadening, and splitting of the Raman bands, corresponding to NH3 units above 1.8 GPa that point to rearrangements in the hydrogen bond network in the new phase. The ambient structure shows anisotropic compressibility, with a bulk modulus of 14.5 ± 0.33 GPa. As the new phase is a centrosymmetric structure, BALC is expected to lose its ferroelectricity above ∼1.8 GPa.