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Crystal structure and properties of acetamidinium lead bromide: a new member of the A3PbBr5 halide family.

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Title: Crystal structure and properties of acetamidinium lead bromide: a new member of the A3PbBr5 halide family.
Authors: Wang, Huanzhou1 (AUTHOR) basolon@gmail.com, Petrov, Andrey A.1,2 (AUTHOR), Petrov, Andrey V.3 (AUTHOR), Li, Mingming1 (AUTHOR), Fateev, Sergey A.1 (AUTHOR)
Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 5/26/2026, Vol. 55 Issue 20, p7918-7925. 8p.
Subjects: Crystal structure, Lead halides, Perovskite crystallography, Cations, Density functional theory, Photoluminescence, Thermal stability
Abstract: A new hybrid lead bromide, acetamidinium lead bromide (Aca3PbBr5), representing a previously unreported member of the A3PbBr5 halide family, has been synthesized and characterized. Single-crystal X-ray diffraction reveals a monoclinic structure (space group P21/c) composed of one-dimensional chains of corner-sharing PbBr6 octahedra. Aca3PbBr5 exhibits broad room-temperature photoluminescence and is thermally stable up to 250 °C. To place this phase in the context of the A3PbBr5 family, we performed a comparative crystal-chemical analysis of Aca3PbBr5, FA3PbBr5, and Im3PbBr5 and introduced a set of intrinsic cation descriptors (steric footprint, hydrogen-bond donor density, and hydrogen-bond donor-field asymmetry) that rationalize how the A-site cation directs the structural response of the inorganic framework. Density functional theory calculations show that Aca3PbBr5 and FA3PbBr5 remain largely inorganic-dominated near the band edges, while Im3PbBr5 displays substantially stronger cation participation. These results demonstrate how cation geometry governs the structural and optical behavior of A3PbBr5 bromides and provide a useful basis for the targeted design of broadband-emissive low-dimensional haloplumbates. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:A new hybrid lead bromide, acetamidinium lead bromide (Aca3PbBr5), representing a previously unreported member of the A3PbBr5 halide family, has been synthesized and characterized. Single-crystal X-ray diffraction reveals a monoclinic structure (space group P21/c) composed of one-dimensional chains of corner-sharing PbBr6 octahedra. Aca3PbBr5 exhibits broad room-temperature photoluminescence and is thermally stable up to 250 °C. To place this phase in the context of the A3PbBr5 family, we performed a comparative crystal-chemical analysis of Aca3PbBr5, FA3PbBr5, and Im3PbBr5 and introduced a set of intrinsic cation descriptors (steric footprint, hydrogen-bond donor density, and hydrogen-bond donor-field asymmetry) that rationalize how the A-site cation directs the structural response of the inorganic framework. Density functional theory calculations show that Aca3PbBr5 and FA3PbBr5 remain largely inorganic-dominated near the band edges, while Im3PbBr5 displays substantially stronger cation participation. These results demonstrate how cation geometry governs the structural and optical behavior of A3PbBr5 bromides and provide a useful basis for the targeted design of broadband-emissive low-dimensional haloplumbates. [ABSTRACT FROM AUTHOR]
ISSN:14779226
DOI:10.1039/d6dt00721j