The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3)

M. D. Riktor; Y. Filinchuk; P. Vajeeston; E. G. Bardají; M. Fichtner; H. Fjellvåg; M. H. Sørby; B. C. Hauback

doi:10.1039/C1JM00074H

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Journal of Materials Chemistry

Issue 20, 2011

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The crystal structure of the first borohydride borate, Ca₃(BD₄)₃(BO₃)

M. D. Riktor , Y. Filinchuk , P. Vajeeston , E. G. Bardají , M. Fichtner , H. Fjellvåg , M. H. Sørby and B. C. Hauback

J. Mater. Chem., 2011,21, 7188-7193

DOI: 10.1039/C1JM00074H
Received 06 Jan 2011, Accepted 17 Mar 2011
First published on the web 11 Apr 2011

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The previously observed intermediate from thermal decomposition of Ca(BH₄)₂ has been identified as a calcium borohydride borate with composition Ca₃(¹¹BD₄)₃(¹¹BO₃), synthesized from a double-isotope substituted sample Ca(¹¹BD₄)₂. The crystal structure was determined on the basis of Synchrotron Radiation Powder X-ray Diffraction, supported by infrared spectroscopy measurements. The stability of the structure at ambient conditions is confirmed by Density Functional Theory calculations. Ca₃(¹¹BH₄)₃(¹¹BO₃) is the first example of a product from a borohydride oxidation containing both B–H(D) and B–O bonds and represents a novel category of compounds, being completely different from the hydroxoborate products upon borohydride hydrolysis. The result represents hence an important contribution to fundamental boron chemistry.