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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.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: calcium borohydride, alkaline earth metal complex hydride, high-pressure, transformation, crystal structure

刊行年月日: 2026-04-13

出版者: American Chemical Society (ACS)

掲載誌:

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

研究助成金:

• 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

原稿種別: 出版者版 (Version of record)

MDR DOI:

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

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更新時刻: 2026-04-17 14:15:03 +0900

MDRでの公開時刻: 2026-04-17 18:27:29 +0900