Crystal structure and Hirshfeld surface analysis of catena-poly[4-amino-4H-1,2,4-triazol-1-ium...

Hybrid organic-inorganic perovskites are a group of versatile materials with outstanding performance in photovoltaics, LEDs, lasers, and sensors. The hybrid organic-inorganic compound (4-amino-1,2,4-triazolium)PbBr₃, or {(C₂H₅N₄)[PbBr₃]) _n , crystallizes in the polar ortho-rhom-bic space group Pna2₁. Its structure is built from [PbBr₆] octa-hedra with pronounced trigonal distortion, which are connected through face-sharing to form infinite one-dimensional chains extending along the c-axis direction. These inorganic chains are separated by 4-amino-1,2,4-triazolium cations that establish an extensive network of weak inter-actions, including N-H⋯Br hydrogen bonds as well as C-H⋯Br contacts and N⋯Pb tetrel bonds. Additionally, N-H⋯N inter-actions link neighboring organic cations. The network of inter-molecular contacts was further examined using Hirshfeld surface analysis and two-dimensional fingerprint plots.