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Unraveling the Bonding Complexity of Polyhalogen Anions : High-Pressure Synthesis of Unpredicted Sodium Chlorides Na₂Cl₃ and Na₄Cl₅ and Bromide Na₄Br₅

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Yin, Yuqing ; Aslandukova, Alena ; Jena, Nityasagar ; Trybel, Florian ; Abrikosov, Igor A. ; Winkler, Bjoern ; Khandarkhaeva, Saiana ; Fedotenko, Timofey ; Bykova, Elena ; Laniel, Dominique ; Bykov, Maxim ; Aslandukov, Andrii ; Akbar, Fariia Iasmin ; Glazyrin, Konstantin ; Garbarino, Gaston ; Giacobbe, Carlotta ; Bright, Eleanor L. ; Jia, Zhitai ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Unraveling the Bonding Complexity of Polyhalogen Anions : High-Pressure Synthesis of Unpredicted Sodium Chlorides Na₂Cl₃ and Na₄Cl₅ and Bromide Na₄Br₅.
In: JACS Au. Vol. 3 (2023) Issue 6 . - pp. 1634-1641.
ISSN 2691-3704
DOI: https://doi.org/10.1021/jacsau.3c00090

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Abstract in another language

The field of polyhalogen chemistry, specifically polyhalogen anions (polyhalides), is rapidly evolving. Here, we present the synthesis of three sodium halides with unpredicted chemical compositions and structures (tP10-Na2Cl3, hP18-Na4Cl5, and hP18-Na4Br5), a series of isostructural cubic cP8-AX3 halides (NaCl3, KCl3, NaBr3, and KBr3), and a trigonal potassium chloride (hP24-KCl3). The high-pressure syntheses were realized at 41–80 GPa in diamond anvil cells laser-heated at about 2000 K. Single-crystal synchrotron X-ray diffraction (XRD) provided the first accurate structural data for the symmetric trichloride Cl3– anion in hP24-KCl3 and revealed the existence of two different types of infinite linear polyhalogen chains, [Cl]∞n– and [Br]∞n–, in the structures of cP8-AX3 compounds and in hP18-Na4Cl5 and hP18-Na4Br5. In Na4Cl5 and Na4Br5, we found unusually short, likely pressure-stabilized, contacts between sodium cations. Ab initio calculations support the analysis of structures, bonding, and properties of the studied halogenides.The field of polyhalogen chemistry, specifically polyhalogen anions (polyhalides), is rapidly evolving. Here, we present the synthesis of three sodium halides with unpredicted chemical compositions and structures (tP10-Na2Cl3, hP18-Na4Cl5, and hP18-Na4Br5), a series of isostructural cubic cP8-AX3 halides (NaCl3, KCl3, NaBr3, and KBr3), and a trigonal potassium chloride (hP24-KCl3). The high-pressure syntheses were realized at 41–80 GPa in diamond anvil cells laser-heated at about 2000 K. Single-crystal synchrotron X-ray diffraction (XRD) provided the first accurate structural data for the symmetric trichloride Cl3– anion in hP24-KCl3 and revealed the existence of two different types of infinite linear polyhalogen chains, [Cl]∞n– and [Br]∞n–, in the structures of cP8-AX3 compounds and in hP18-Na4Cl5 and hP18-Na4Br5. In Na4Cl5 and Na4Br5, we found unusually short, likely pressure-stabilized, contacts between sodium cations. Ab initio calculations support the analysis of structures, bonding, and properties of the studied halogenides.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: halogen bonding; polyhalogen anions; alkali halides; high-pressure chemistry; X-ray diffraction
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions > Professor Materials Physics and Technology at Extreme Conditions - Univ.-Prof. Dr. Natalia Doubrovinckaia
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 13 Feb 2024 07:23
Last Modified: 19 Mar 2024 09:04
URI: https://eref.uni-bayreuth.de/id/eprint/88533