Structure determination of an amorphous compound AlB4H11

Xuenian Chen, Yongsheng Zhang, Yongli Wang, Wei Zhou, Douglas A. Knight, Teshome B. Yisgedu, Zhenguo Huang, Hima K. Lingam, Beau Billet, Terrence J. Udovic, Gilbert M. Brown, Sheldon G. Shore (+2 others)
2012 Chemical Science  
The structure of the amorphous aluminoborane compound AlB 4 H 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 4 H 11 structure was found to contain distinct [BH 4 ] and [B 3 H 7 ] units without any [AlH 4 ] units. It forms a -[B 3 H 7 ]-Al(BH 4 )-polymer chain with the [BH 4 ] units twisted relative to each other perpendicular to
more » ... er perpendicular to the chain direction and bonded to Al, and a chain backbone consists of [B 3 H 7 ] and Al where the [B 3 H 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. † Electronic supplementary information (ESI) available: For details of the crystal structure information for structures 11 B NMR spectra information. See
doi:10.1039/c2sc21100a fatcat:v3g6sx23cneudollx3i3zepose