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 A |
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| 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] |
| Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 194007689 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Crystal structure and properties of acetamidinium lead bromide: a new member of the A<subscript>3</subscript>PbBr<subscript>5</subscript> halide family. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Wang%2C+Huanzhou%22">Wang, Huanzhou</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> basolon@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Petrov%2C+Andrey+A%2E%22">Petrov, Andrey A.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Petrov%2C+Andrey+V%2E%22">Petrov, Andrey V.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Mingming%22">Li, Mingming</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Fateev%2C+Sergey+A%2E%22">Fateev, Sergey A.</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 5/26/2026, Vol. 55 Issue 20, p7918-7925. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Lead+halides%22">Lead halides</searchLink><br /><searchLink fieldCode="DE" term="%22Perovskite+crystallography%22">Perovskite crystallography</searchLink><br /><searchLink fieldCode="DE" term="%22Cations%22">Cations</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Photoluminescence%22">Photoluminescence</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+stability%22">Thermal stability</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1039/d6dt00721j Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 7918 Subjects: – SubjectFull: Crystal structure Type: general – SubjectFull: Lead halides Type: general – SubjectFull: Perovskite crystallography Type: general – SubjectFull: Cations Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Photoluminescence Type: general – SubjectFull: Thermal stability Type: general Titles: – TitleFull: Crystal structure and properties of acetamidinium lead bromide: a new member of the A3PbBr5 halide family. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Wang, Huanzhou – PersonEntity: Name: NameFull: Petrov, Andrey A. – PersonEntity: Name: NameFull: Petrov, Andrey V. – PersonEntity: Name: NameFull: Li, Mingming – PersonEntity: Name: NameFull: Fateev, Sergey A. IsPartOfRelationships: – BibEntity: Dates: – D: 26 M: 05 Text: 5/26/2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 14779226 Numbering: – Type: volume Value: 55 – Type: issue Value: 20 Titles: – TitleFull: Dalton Transactions: An International Journal of Inorganic Chemistry Type: main |
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