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

• Published in: Journal of materials chemistry Vol. 21; no. 20; pp. 7188 - 7193
• Main Authors: Riktor, MD, Filinchuk, Y, Vajeeston, P, Bardaji, E G, Fichtner, M, Fjellvag, H, Sorby, M H, Hauback, B C
• Format: Journal Article
• Language: English
• Published: 01.01.2011
• Subjects: Borates; Borohydrides; Crystal structure; Density functional theory; Diffraction; Infrared spectroscopy; Mathematical analysis; Synchrotron radiation
• ISSN: 0959-9428; 1364-5501
• DOI: 10.1039/C1JM00074H

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.