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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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

The article "Cover Feature: The Non-Centrosymmetric Borate Hydride Sr4Ba3(BO3)3.83H2.5" in Chemistry - A European Journal discusses the use of neutron diffraction to determine the chemical composition of the compound Sr4Ba3(BO3)3.83H2.5. The research reveals the presence of a unique complex [BO3H]4− anion within the structure. Authors A. Mutschke and co‐workers provide further details in their Research Article (DOI: 10.1002/chem.202403048). [Extracted from the article]

Sr 4 Ba 3 (BO 3 ) 3.83 H 2.5 , 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 P6 3 mc (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., (© 2024 The Author(s). Chemistry - A European Journal published by Wiley-VCH GmbH.)