LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4 − Complex Anions

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2008-08, Vol.112 (33), p.7551-7555
• Main Authors: Hagemann, Hans, Longhini, Moïse, Kaminski, Jakub W, Wesolowski, Tomasz A, Černý, Radovan, Penin, Nicolas, Sørby, Magnus H, Hauback, Bjørn C, Severa, Godwin, Jensen, Craig M
• Format: Article
• Language: English
• Subjects: A: Kinetics, Spectroscopy
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp803201q

LiSc(BH4)4 has been prepared by ball milling of LiBH4 and ScCl3. Vibrational spectroscopy indicates the presence of discrete Sc(BH4)4 − ions. DFT calculations of this isolated complex ion confirm that it is a stable complex, and the calculated vibrational spectra agree well with the experimental ones. The four BH4 − groups are oriented with a tilted plane of three hydrogen atoms directed to the central Sc ion, resulting in a global 8 + 4 coordination. The crystal structure obtained by high-resolution synchrotron powder diffraction reveals a tetragonal unit cell with a = 6.076 Å and c = 12.034 Å (space group P-42c). The local structure of the Sc(BH4)4 − complex is refined as a distorted form of the theoretical structure. The Li ions are found to be disordered along the z axis.