Work

Crystal structure and Hirshfeld surface analysis of catena -poly[4-amino-4 H -1,2,4-triazol-1-ium [lead(II)-tri-μ-bromido]]

Year: 2025

Type: article

Abstract: 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)PbBr 3 , or {(C 2 H 5 N 4 )[PbBr 3 ]) n , crystallizes in the polar orthorhombic space group Pna 2 1 . Its structure is built from [PbBr 6 ] octahedra 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 interactions, including N—H...Br hydrogen bonds as well as C—H...Br contacts and N...Pb tetrel bonds. Additionally, N—H...N interactions link neighboring organic cations. The network of intermolecular contacts was further examined using Hirshfeld surface analysis and two-dimensional fingerprint plots.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989025009557

Authors: Olesia I. Kucheriv, Sergii O. Malinkin, Olena Prysiazhna, Alexandru Constantin Stoica, Irina A. Golenya

Institutions: Taras Shevchenko National University of Kyiv, National Academy of Sciences of Ukraine, Kyiv National University of Construction and Architecture, V. Bakul Institute for Superhard Materials, Institutul de Chimie Macromoleculară Petru Poni

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

Funder: Ministry of Education and Science of Ukraine