Turgunbajew, Erich and Hämmer, Matthias and Bayarjargal, Lkhamsuren and Pielnhofer, Florian and Höppe, Henning A. (2025) Variability of a Non-Centrosymmetric Tecto-Borosulfate: Introduction of Various Molecular Cations into BiX[B(SO4)2]4 (X = H3O+, NO2+, NH4+, NO+). CHEMISTRY-A EUROPEAN JOURNAL, 31 (61). ISSN 0947-6539, 1521-3765
Full text not available from this repository. (Request a copy)Abstract
Although the number of borosulfates increased strongly over the past years, structures comprising a 3D anionic framework are still scarce. Herein, with BiX[B(SO4)2]4 (X = NH4 +, NO2 +, NO+) we present three new representatives. The bismuth borosulfates were synthesized under solvothermal condition and crystallize homeotypically to Bi(H3O)[B(SO4)2]4 in the tetragonal space group I (Nr.82) (a = 11.827(6) - 11.908(1) & Aring;, c = 8.1160(2) - 8.1315(6) & Aring;, Z = 2). Via all vertices connected BS4 supertetrahedra reveal a zeolite type like structure like its found for the tectosilicate K1.14[Mg0.57Si1.43O4] emphasizing their close relationship. Underlining the weak coordination behavior, for the first-time nitrosonium and nitrosylium cations are introduced into borosulfate chemistry. SHG measurements confirm the absence of an inversion center and show a nonlinear optical response with intensities up to 1.4 times higher than KDP. Furthermore, the titled compounds were characterized thoroughly by both single-crystal and powder X-ray diffraction, infrared spectroscopy, density functional theory (DFT) calculations, and thermal analysis.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | HARTREE-FOCK; AB-INITIO; PYROLYSIS PRODUCTS; INFRARED-SPECTRA; HYDROGEN-BOND; CRYSTALS; BI2(SO4)3; borosulfates; DFT; frameworks; NLO materials; silicate-analogous materials |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 May 2026 04:40 |
| Last Modified: | 07 May 2026 04:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/66990 |
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