The Non-Centrosymmetric Borate Hydride Sr4Ba3(BO3)3.83H2.5
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Authors
Mutschke, Alexander
Wylezich, Thomas
Beran, Přemysl
Hölderle, Tobias
Baran, Volodymyr
Avdeev, Maxim
Karttunen, Antti J.
Kunkel, Nathalie
Date
2024-11-12
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Language
en
Pages
8
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Chemistry - A European Journal, Volume 30, issue 63
Abstract
Sr4Ba3(BO3)3.83H2.5, as the second compound to combine borate and hydride ions, has been synthesized by a mechanochemical synthesis route. The structure has been elucidated by synchrotron X-ray and neutron diffraction and determined to crystallize in the non-centrosymmetric space group P63mc (186) with the cell parameters a=10.87762(15) Å and c=6.98061(11) Å. A detailed investigation of the compound by vibrational spectroscopy in combination with Density Functional Theory calculations reveals the disordered nature of the structure and proves the presence of both borate and hydride ions. Electronic band structure calculations predict a large band gap of 7.1 eV. Hydride states are predicted at the topmost valence band, which agrees well with earlier reported heteroanionic hydrides. We hereby were able to successfully apply previously synthetic and analytical schemes to introduce another member of the rare compounds that contain complex oxoanions simultaneously with hydride ions.Description
Publisher Copyright: © 2024 The Author(s). Chemistry - A European Journal published by Wiley-VCH GmbH.
Keywords
DFT, Hydride, Neutron diffraction, Synchrotron radiation, Vibrational spectroscopy
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Citation
Mutschke, A, Wylezich, T, Beran, P, Hölderle, T, Baran, V, Avdeev, M, Karttunen, A J & Kunkel, N 2024, ' The Non-Centrosymmetric Borate Hydride Sr 4 Ba 3 (BO 3 ) 3.83 H 2.5 ', Chemistry - A European Journal, vol. 30, no. 63, e202403048 . https://doi.org/10.1002/chem.202403048