title: LiSc(BH4)4: a novel salt of Li+ and discrete Sc(BH4)4(-) complex anions.
abstract: 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 A and c = 12.034 A (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.
authors.affiliation: Departement de Chimie Physique, Universite de Geneve, 30, quai E. Ansermet, CH1211 Geneva 4, Switzerland. hans-rudolf.hagemann@chiphy.unige.ch
authors.forename: Hans
authors.initials: H
authors.lastname: Hagemann
authors.forename: Moïse
authors.initials: M
authors.lastname: Longhini
authors.forename: Jakub W
authors.initials: JW
authors.lastname: Kaminski
authors.forename: Tomasz A
authors.initials: TA
authors.lastname: Wesolowski
authors.forename: Radovan
authors.initials: R
authors.lastname: Cerný
authors.forename: Nicolas
authors.initials: N
authors.lastname: Penin
authors.forename: Magnus H
authors.initials: MH
authors.lastname: Sørby
authors.forename: Bjørn C
authors.initials: BC
authors.lastname: Hauback
authors.forename: Godwin
authors.initials: G
authors.lastname: Severa
authors.forename: Craig M
authors.initials: CM
authors.lastname: Jensen