The Non-Centrosymmetric Borate Hydride Sr4Ba3(BO3)3.83H2.5

Alexander Mutschke*, Thomas Wylezich, Přemysl Beran, Tobias Hölderle, Volodymyr Baran, Maxim Avdeev, Antti J. Karttunen, Nathalie Kunkel

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

6 Lataukset (Pure)

Abstrakti

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.

AlkuperäiskieliEnglanti
Artikkelie202403048
Sivumäärä8
JulkaisuChemistry - A European Journal
Vuosikerta30
Numero63
Varhainen verkossa julkaisun päivämäärä29 lokak. 2024
DOI - pysyväislinkit
TilaJulkaistu - 12 marrask. 2024
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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