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; Christopher Wolverton; Ji-Cheng Zhao

doi:10.1039/C2SC21100A

Structure determination of an amorphous compound AlB₄H₁₁†

Xuenian Chen,^ab Yongsheng Zhang,^c Yongli Wang,^c Wei Zhou,^de Douglas A. Knight,^f Teshome B. Yisgedu,^a Zhenguo Huang,^a Hima K. Lingam,^a Beau Billet,^a Terrence J. Udovic,*^d Gilbert M. Brown,*^g Sheldon G. Shore,*^b Christopher Wolverton*^c and Ji-Cheng Zhao*^a

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* Corresponding authors

^a Department of Materials Science and Engineering, The Ohio State University, Columbus, OH 43210, USA
E-mail: zhao.199@osu.edu

^b Department of Chemistry, The Ohio State University, Columbus, OH 43210, USA
E-mail: shore.1@osu.edu

^c Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA
E-mail: c-wolverton@northwestern.edu

^d NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
E-mail: terrence.udovic@nist.gov

^e Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, USA

^f Savannah River National Laboratory, Aiken, SC 29808, USA

^g Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
E-mail: browngm1@ornl.gov

Abstract

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.

Chemical Science

Structure determination of an amorphous compound AlB₄H₁₁†

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Structure determination of an amorphous compound AlB₄H₁₁

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