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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. Bd. 3 (2023) Heft 6 . - S. 1634-1641.
ISSN 2691-3704
DOI: https://doi.org/10.1021/jacsau.3c00090

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Abstract

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.

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Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Keywords: halogen bonding; polyhalogen anions; alkali halides; high-pressure chemistry; X-ray diffraction
Institutionen der Universität: Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Professur Materialphysik und Technologie bei extremen Bedingungen
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Professur Materialphysik und Technologie bei extremen Bedingungen > Professur Materialphysik und Technologie bei extremen Bedingungen - Univ.-Prof. Dr. Natalia Doubrovinckaia
Fakultäten
Fakultäten > Fakultät für Mathematik, Physik und Informatik
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Eingestellt am: 13 Feb 2024 07:23
Letzte Änderung: 26 Sep 2024 05:25
URI: https://eref.uni-bayreuth.de/id/eprint/88533