Satoshi Nakano
;
Hiroshi Fujihisa
;
Hiroshi Yamawaki
;
Takumi Kikegawa
Description:
(abstract)X-ray diffraction experiments were performed at high pressures (HPs) and high temperatures (HTs) of up to 30 GPa and 300°C, respectively, to investigate the HP/HT phase diagram of NH3BH3. A new HP/HT phase (HPHT2) was identified above 9 GPa and 150°C. Crystal-structure analysis using the Rietveld method and stability verification using density functional theory calculations revealed that HPHT2 has a P21/n (Z = 4) structure. The unconventional phenomena in the density and phase boundary can attributed to the influence of dihydrogen bonding on the crystal structure and phase diagram.
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Keyword: Ammonia borane, high-pressure/high-temperature, transformation, crystal structure, dihydrogen bond
Date published: 2024-02-19
Publisher: American Chemical Society (ACS)
Journal:
Funding:
Manuscript type: Author's version (Accepted manuscript)
MDR DOI: https://doi.org/10.48505/nims.4454
First published URL: https://doi.org/10.1021/acs.inorgchem.3c03615
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Updated at: 2025-02-05 12:31:05 +0900
Published on MDR: 2025-02-05 12:31:05 +0900
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Phase diagram analysis of high-pressure-high-temperature polymorphs of ammonia borane_SI.pdf
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Phase diagram analysis of high-pressure-high-temperature polymorphs of ammonia borane.pdf
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