Structure determination of an amorphous compound AlB 4H 11

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, Christopher Wolverton, Ji Cheng Zhao

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)3183-3191
Number of pages9
JournalChemical Science
Volume3
Issue number11
DOIs
StatePublished - Nov 2012

ASJC Scopus subject areas

  • Chemistry(all)

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