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

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

M. D. Riktor,*^a Y. Filinchuk,‡^b P. Vajeeston,^c E. G. Bardají,^d M. Fichtner,^d H. Fjellvåg,^c M. H. Sørby^a and B. C. Hauback^a

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* Corresponding authors

^a Physics Department, Institute for Energy Technology, P. O. Box 40, Kjeller, Norway
E-mail: maritdr@ife.no
Fax: +47 63 81 09 20
Tel: +47 63 80 63 88

^b Swiss-Norwegian Beam Lines at ESRF, BP-220, Grenoble, France

^c Department of Chemistry, Center for Materials Sciences and Nanotechnology, University of Oslo, P.O. Box 1033 Blindern, Oslo, Norway

^d Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), P. O. Box 3640, Karlsruhe, Germany

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.

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Article information

DOI: https://doi.org/10.1039/C1JM00074H
Article type: Paper
Submitted: 06 Jan 2011
Accepted: 17 Mar 2011
First published: 11 Apr 2011

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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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