Structure Determination of a Polymeric Amorphous Chain Compound AlB4H11

Published

August 21, 2012

Author(s)

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 M. Wolverton, Ji-Cheng Zhao

Abstract

The structure of the amorphous aluminoborane compound AlB₄H₁₁ was identified through a collaborative study closely coupling theoretical predictions via the PEGS+DFT approach with experimental measurements using IR, NMR, and neutron vibrational spectroscopy (NVS). The AlB₄H₁₁ structure was found to contain distinct [BH₄] and [B₃H₇] units as well as two Al environments without and [AlH₄] units. It forms a ¿[B₃H₇]-Al(BH₄)- polymer chain with the [BJ₄] units twisted about 90 ° from each other and bonded to Al, and a chain backbone consisting of [B₃H₇] and Al where the [B₃H₇] unit exhibits a triangular boron configuration. The compound lowest-energy structure has the best agreement with results of IR, NMR< NVS, and bond valence sum analysis, which extends the applicability of the PEGS+DFT approach to the prediction of even amorphous structures.

Citation

Chemical Science

Volume

3

Pub Type

Journals

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Keywords

AlB4H11, aluminoborane, aluminum borohydride, amorphous, density functional theory, infrared spectroscopy, neutron vibrational spectroscopy, nuclear magnetic resonance, prototype electrostatic ground state search

Citation

Chen, X. , Zhang, Y. , Wang, Y. , Zhou, W. , Knight, D. , Yisgedu, T. , Huang, Z. , Lingam, H. , Billet, B. , Udovic, T. , Brown, G. , Shore, S. , Wolverton, C. and Zhao, J. (2012), Structure Determination of a Polymeric Amorphous Chain Compound AlB₄H₁₁, Chemical Science, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=910921 (Accessed October 12, 2024)