Thermodynamical stability of calcium borohydride Ca (B H4) 2

Kazutoshi Miwa, Masakazu Aoki, Tatsuo Noritake, Nobuko Ohba, Yuko Nakamori, Shin Ichi Towata, Andreas Züttel, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review

178 Citations (Scopus)


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 languageEnglish
Article number155122
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
Publication statusPublished - 2006


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