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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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Supplementary files

Article information


Submitted
06 Jan 2011
Accepted
17 Mar 2011
First published
11 Apr 2011

J. Mater. Chem., 2011,21, 7188-7193
Article type
Paper

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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