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

doi:10.1103/PhysRevB.74.155122

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 journal › Article › peer-review

178 Citations (Scopus)

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	https://doi.org/10.1103/PhysRevB.74.155122
Publication status	Published - 2006

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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.",

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T1 - Thermodynamical stability of calcium borohydride Ca (B H4) 2

AU - Miwa, Kazutoshi

AU - Aoki, Masakazu

AU - Noritake, Tatsuo

AU - Ohba, Nobuko

AU - Nakamori, Yuko

AU - Towata, Shin Ichi

AU - Züttel, Andreas

AU - Orimo, Shin Ichi

PY - 2006

Y1 - 2006

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AB - 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.

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Thermodynamical stability of calcium borohydride Ca (B H4) 2

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