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Structure Determination of a Polymeric Amorphous Chain Compound AlB4H11

Published

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

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 AlB<sub>4</sub>H<sub>11</sub>, Chemical Science, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=910921 (Accessed June 13, 2024)

Issues

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Created August 20, 2012, Updated October 12, 2021