The structure of the amorphous aluminoborane compound AlB 4H 11 was identified through a collaborative study closely coupling a first-principles density functional based approach with experimental measurements using IR, NMR, and neutron vibrational spectroscopy (NVS). The AlB 4H 11 structure was found to contain distinct [BH 4] and [B 3H 7] units without any [AlH 4] units. It forms a -[B 3H 7]-Al(BH 4)- polymer chain with the [BH 4] units twisted relative to each other perpendicular to the chain direction and bonded to Al, and a chain backbone consists of [B 3H 7] and Al where the [B 3H 7] unit exhibits a triangular boron configuration. The computed lowest energy structure shows good agreement with results of IR, NVS and NMR spectra; this agreement demonstrates the extended applicability of the structure prediction approach to the prediction of even amorphous compounds.
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