Mutschke Alexander, Wylezich Thomas, Beran Přemysl, Hölderle Tobias, Baran Volodymyr, Avdeev Maxim, Karttunen Antti J, Kunkel Nathalie
Chair of Inorganic Chemistry with Focus on Novel Materials, Department of Chemistry, Technical University of Munich, Lichtenbergstr.4, 85748, Garching, Germany.
Heinz Maier-Leibnitz Zentrum (MLZ), Technical University of Munich, Lichtenbergstr.1, Garching, 85748, Germany.
Chemistry. 2024 Nov 12;30(63):e202403048. doi: 10.1002/chem.202403048. Epub 2024 Oct 29.
SrBa(BO)H, 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 P6mc (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.
SrBa(BO)H作为第二种结合硼酸根离子和氢负离子的化合物，通过机械化学合成路线合成。其结构已通过同步加速器X射线和中子衍射得以阐明，并确定其在非中心对称空间群P6mc（186）中结晶，晶胞参数a = 10.87762(15) Å，c = 6.98061(11) Å。通过振动光谱结合密度泛函理论计算对该化合物进行的详细研究揭示了结构的无序性质，并证明了硼酸根离子和氢负离子的存在。电子能带结构计算预测其带隙为7.1 eV。氢负离子态预计位于最顶层价带，这与早期报道的杂阴离子氢化物吻合良好。我们借此成功应用先前的合成和分析方案，引入了另一种同时含有复杂含氧阴离子和氢负离子的稀有化合物成员。
