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To investigate the high-pressure structural changes of α-Ca(BH4)2, high-pressure X-ray diffraction and high-pressure Raman scattering were performed up to approximately 60 GPa. We found that α-Ca(BH4)2 as an ambient pressure phase (AP) underwent a pressure-induced phase transition at 2.0 GPa to a high-pressure phase (HP1) with a P21/c structure. The structure of HP1 is similar to that of AP, and the volume change is only about 1.7%. Because the hydrogen atoms in HP1 are ordered and the BH4- ions are not rotated, the conduction of Ca2+ ions in HP1 is unlikely. Further pressure suggests a new pressure-induced phase transition at apprpximetely 20 GPa, but the structure of the new high-pressure phase (HP2) could not be determined. The phase transition between AP and HP1 was reversible, but HP2 did not revert to its original structure upon decompression and the diffraction pattern of the sample recovered to ambient pressure were similar to that of γ-Ca(BH4)2.

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• Creative Commons BY Attribution 4.0 International
  

Keyword: calcium borohydride, alkaline earth metal complex hydride, high-pressure, transformation, crystal structure

Date published: 2026-04-13

Publisher: American Chemical Society (ACS)

Journal:

• Inorganic Chemistry (ISSN: 00201669) vol. 65 issue. 14 p. 7954-7964

Funding:

• Japan Society for the Promotion of Science 24K01445
• Japan Society for the Promotion of Science 25K01508
• Japan Society for the Promotion of Science JP18K05284
• Japan Society for the Promotion of Science JP21H00030

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1021/acs.inorgchem.6c00382

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Updated at: 2026-04-17 14:15:03 +0900

Published on MDR: 2026-04-17 18:27:29 +0900