LiSc(BH4)4:: A novel salt of Li+ and discrete Sc(BH4)4- complex anions

被引：143

作者：

Hagemann, Hans ^{[1
]}

Longhini, Moise ^{[1
]}

Kaminski, Jakub W. ^{[1
]}

Wesolowski, Tomasz A. ^{[1
]}

Cerny, Radovan ^{[2
]}

Penin, Nicolas ^{[2
]}

Sorby, Magnus H. ^{[3
]}

Hauback, Bjorn C. ^{[3
]}

Severa, Godwin ^{[4
]}

Jensen, Craig M. ^{[4
]}

机构：

[1] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland

[2] Univ Geneva, Lab Cristallog, CH-1211 Geneva 4, Switzerland

[3] Inst Energy Technol, Dept Phys, NO-2027 Kjeller, Norway

[4] Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 33期

基金：

瑞士国家科学基金会;

关键词：

D O I：

10.1021/jp803201q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 angstrom and c = 12.034 angstrom (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.

引用

页码：7551 / 7555

页数：5

共 41 条

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