Structure determination of an amorphous compound AlB4H11.

Journal Article · Sun Jan 01 00:00:00 EST 2012 · Chemical Science

DOI:https://doi.org/10.1039/c2sc21100a· OSTI ID:1069318

Chen, Xuenian ^[1]; Zhang, Yongsheng ^[2]; Wang, Yongli ^[2]; Zhou, Wei ^[3]; Knight, Douglas A ^[4]; Yisgedu, Teshome ^[1]; Huang, Zhenguo ^[1]; Lingam, Hima ^[1]; Billet, Beau ^[1]; Udovic, Terrence J ^[4]; Brown, Gilbert M ^[4]; Shore, Sheldon ^[1]; Wolverton, Christopher ^[2]; Zhao, J. -C. ^[1]

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1. Ohio State University
2. Northwestern University, Evanston
3. National Institute of Standards and Technology (NIST)
4. ORNL

The structure of the amorphous aluminoborane compound AlB4H11 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 AlB4H11 structure was found to contain distinct [BH4] and [B3H7] units without any [AlH4] units. It forms a [B3H7] Al(BH4) polymer chain with the [BH4] units twisted relative to each other perpendicular to the chain direction and bonded to Al, and a chain backbone consists of [B3H7] and Al where the [B3H7] 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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1069318
• Journal Information: Chemical Science, Vol. 3, Issue 11; ISSN 2041--6520
• Country of Publication: United States
• Language: English