We have prepared pure Ca (B H4) 2 without any solvent adducts and determined its structural parameters by powder x-ray diffraction measurement. The crystal structure of Ca (B H4) 2 is found to be orthorhombic with space group Fddd (No. 70). Using this structural information, the first-principles calculations have been performed to investigate the fundamental properties of Ca (B H4) 2. The interaction between Ca atoms and B H4 complexes has an ionic character while the internal bonding of B H4 is essentially covalent. It is confirmed that Ca (B H4) 2 obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in a previous study.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2006 Nov 6|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics