# Crystal Structure of the High-Pressure Phase of Ca(BH                    <sub>4</sub>                    )                    <sub>2</sub>                    and Further Structural Changes up to 70 GPa

https://mdr.nims.go.jp/datasets/1e02b098-4e78-4027-91af-7e90d2f3cbc4

## File

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## Id

1e02b098-4e78-4027-91af-7e90d2f3cbc4

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-04-17T05:08:01.443855Z

## Updated at

2026-04-17T05:15:03.220291Z

## Published at

2026-04-17T09:27:29.220364Z

## Doi



## First published url

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

## Date published

2026-04-13

## Recorded date published

2026-4-13

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: |-
    Crystal Structure of the High-Pressure Phase of Ca(BH
                        <sub>4</sub>
                        )
                        <sub>2</sub>
                        and Further Structural Changes up to 70 GPa
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: und

## Creator

- name: Satoshi Nakano
  role: author
  orcid: https://orcid.org/0000-0002-7010-9867
- name: Hiroshi Fujihisa
  role: author
- name: Hiroshi Yamawaki
  role: author
- name: Yuki Shibazaki
  role: author
  orcid: https://orcid.org/0000-0002-0550-6719
- name: Takumi Kikegawa
  role: author
- name: Shin-ichi Orimo
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: calcium borohydride
  schema: not_defined
- subject: alkaline earth metal complex hydride
  schema: not_defined
- subject: high-pressure
  schema: not_defined
- subject: transformation
  schema: not_defined
- subject: crystal structure
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Inorganic Chemistry
  issn: '00201669'
  volume: '65'
  issue: '14'
  start_page: 7954
  end_page: 7964

## Conference



## Related item



## Funding

- identifier: 24K01445
  funder_name: Japan Society for the Promotion of Science
- identifier: 25K01508
  funder_name: Japan Society for the Promotion of Science
- identifier: JP18K05284
  funder_name: Japan Society for the Promotion of Science
- identifier: JP21H00030
  funder_name: Japan Society for the Promotion of Science

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: cd0890f9-4ec0-4eb6-b734-c03fe34308fc
  filename: crystal-structure-of-the-high-pressure-phase-of-ca(bh4)2-and-further-structural-changes-up-to-70-gpa.pdf
  content_type: application/pdf
  size: 6342876
  md5: 04e9cb1e9ad2b854149c9697d6205745
- id: b7ebbd85-9e8f-48c0-aeca-e7346e011abc
  filename: ic6c00382_si_001.pdf
  content_type: application/pdf
  size: 5299961
  md5: 8be57ef9e44b7800167d70a3bc71e1ff

## Thumbnail

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filename: crystal-structure-of-the-high-pressure-phase-of-ca(bh4)2-and-further-structural-changes-up-to-70-gpa.pdf