Abstract
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.
| Original language | English |
|---|---|
| Article number | 155122 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 74 |
| Issue number | 15 |
| DOIs | |
| Publication status | Published - 2006 Nov 6 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Miwa, K., Aoki, M., Noritake, T., Ohba, N., Nakamori, Y., Towata, S. I., Züttel, A., & Orimo, S-I. (2006). Thermodynamical stability of calcium borohydride Ca (B H4) 2. Physical Review B - Condensed Matter and Materials Physics, 74(15), [155122]. https://doi.org/10.1103/PhysRevB.74.155122