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Issue 20, 2011
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The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3)

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Abstract

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.

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

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Publication details

The article was received on 06 Jan 2011, accepted on 17 Mar 2011 and first published on 11 Apr 2011


Article type: Paper
DOI: 10.1039/C1JM00074H
Citation: J. Mater. Chem., 2011,21, 7188-7193
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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
    DOI: 10.1039/C1JM00074H

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