Das Indid‐Hydrid Ba9[In]4[H]: Synthese,Kristallstruktur, NMR‐Spektroskopie,Chemische Bindung |
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Authors: | Marco Wendorff Harald Scherer Caroline Röhr Prof Dr‐Ing |
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Institution: | Institut für Anorganische und Analytische Chemie, Universit?t Freiburg, Albertstr. 21, 79104 Freiburg, Germany |
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Abstract: | The new indide hydride Ba9In]4H] was synthesized from the elements in stoichiometric proportions using the inherent hydrogen content of commercial elemental barium as hydrogen source. Its structure, constituting a new type, was determined using single‐crystal X‐ray data (tetragonal, space group I4/m, a = 1397.3(2), c = 591.8(1) pm, Z = 2) in sufficient quality (R1 = 0.0261) to allow identification and location of the hydride ion as well as the refinement of its thermal parameter. The crystal structure of Ba9In]4H] exhibits isolated indium atoms, which are coordinated by 10 barium cations in a cubicosahedral arrangement. The hydride anions are octahedrally surrounded by six Ba2+ cations. According to HBa4Ba2/2] these octahedra are connected by opposite corners to form chains running along the c axis. The presence of the hydride ion was determined by solid state NMR spectroscopy, where the chemical shift of the 1H‐MAS‐NMR signal of–9.0 ppm nicely corresponds to the values in BaH2 and other metallid hydrides. Like in other binary alkaline‐earth indides, the band structure calculated in the frame of the FP‐LAPW methods shows a pseudo band gap slightly above the Fermi level, associated with the electron precise valence electron count after Zintl (isolated In5–). The title compound was compared to other hydrides and indides both according to the structural as well as the bonding features. |
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Keywords: | Barium Indides Hydrides MAS‐NMR spectroscopy Electronic structure |
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