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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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• In Copyright
  This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © 2024 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.3c03615.

Keyword: Ammonia borane, high-pressure/high-temperature, transformation, crystal structure, dihydrogen bond

Date published: 2024-02-19

Publisher: American Chemical Society (ACS)

Journal:

• Inorganic Chemistry (ISSN: 00201669) vol. 63 issue. 7 p. 3283-3291

Funding:

• Ministry of Education, Culture, Sports, Science and Technology JPMXP0112101001
• Japan Society for the Promotion of Science JP18K05284
• Japan Society for the Promotion of Science JP21H00030

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