Crystal structures, morphology, Hirshfeld surfaces, DSC, and infrared-Raman studies of novel hybrid compounds NH3CH2CHCH3NH3ZnBr4<middle dot>H2O and NH3CH2CH(NH3)CH3BiCl5

Novel hybrid materials NH3CH2CHCH3NH3ZnBr4<middle dot>H2O (abbreviated ZnBr) and NH3CH2CH(NH3)CH3BiCl5 (BiCl) were synthetized based on common propane-1,2-diammonium cation, and characterized by single-crystal X-ray diffractions, Hirshfeld surfaces, BFDH morphology, DSC, and Infrared-Raman analyses. The ZnBr material cristallized in orthorhombic space group P212121 (Z = 4) [a = 7.7771(2) & Aring;, b = 11.6489(3) & Aring;, c = 13.8578(4) & Aring;, V = 1255.44 & Aring;3] with a layered structure containing alternating +NH3CH2CHCH3NH3+ cations and tetrahedral ZnBr42- anions, where Zn is coordinated to four Br atoms. The orthorhombic BiCl structure of space group Pca21 (Z = 8) [a = 19.8403(7) & Aring;, b = 6.3303(2) & Aring;, c = 19.0314(7) & Aring;, V = 2390.25(14) & Aring;3] consists of Bi2Cl104- dimers formed by Bi1Cl63- and Bi2Cl52- sharing Cl6 corner. The crystals morphologies and stereoscopic projections are predicted in the Laue symmetry (222) of ZnBr and (mm2) of BiCl. Hirshfeld surfaces analyses showed attractive H & mldr;Br/Br & mldr;H intercontacts (84.1%) more important than detractive H & mldr;H intercontacts (11.1%) in ZnBr crystal, as well in BiCl sample with H & mldr;Br/Br & mldr;H (74.1%) and H & mldr;H (11.9%). DSC analyses showed a probable ZnBr compound dehydration between 108 and 125 degrees C, followed by a decomposition process held between 125 degrees and 173 degrees C. The DSC endothermic pick observed at 190 degrees C for BiCl compound is due to a continuous phase transition. The Infrared and Raman spectra are discussed in terms of C1 site-symmetry as well as for cations +NH3CH2CHCH3NH3+ and anions ZnBr42-/BiCl104- vibrational modes.