# Pressure-Induced Dehydration and Reversible Recrystallization of Dihydrogen-Bonded Sodium Borohydride Dihydrate NaBH<sub>4</sub>·2H<sub>2</sub>O

https://mdr.nims.go.jp/datasets/cd69eea8-409d-4e52-b3c7-4ff51dd45b10

## File

- [Manuscript_NaBH4-2H2O_Nakano.pdf](https://mdr.nims.go.jp/filesets/f5d57418-680e-42e5-baa7-5901c1cf7c50/download) ([Detail](https://mdr.nims.go.jp/filesets/f5d57418-680e-42e5-baa7-5901c1cf7c50.md))
- [Supporting Information_NaBH4-2H2O_Nakano.pdf](https://mdr.nims.go.jp/filesets/100fd5a9-aeda-434a-a670-31c76a513a82/download) ([Detail](https://mdr.nims.go.jp/filesets/100fd5a9-aeda-434a-a670-31c76a513a82.md))

## Id

cd69eea8-409d-4e52-b3c7-4ff51dd45b10

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-01-27T09:39:41.881883Z

## Updated at

2025-01-28T01:41:51.899716Z

## Published at

2026-01-14T23:20:19.026186Z

## Doi

https://doi.org/10.48505/nims.5303

## First published url

https://doi.org/10.1021/acs.inorgchem.4c04056

## Date published

2025-01-27

## Recorded date published

2025-1-27

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Pressure-Induced Dehydration and Reversible Recrystallization of Dihydrogen-Bonded
    Sodium Borohydride Dihydrate NaBH<sub>4</sub>·2H<sub>2</sub>O
  title_type: original
  lang: en

## Description

- description: 'High-pressure structural changes in NaBH4·2H2O, observed up to 11
    GPa through X-ray diffraction and Raman scattering spectroscopy, were analyzed
    to assess the influence of dihydrogen bonds on its crystal structure. At approximately
    4.6 GPa, certain dihydrogen bonds were broken, leading to the decomposition of
    NaBH4·2H2O into ambient pressure phase of NaBH4 (α-NaBH4) and ice VII. Upon further
    compression beyond 6.6 GPa, NaBH4 gradually transformed into its high-pressure
    phase, γ-NaBH4. During decompression, γ-NaBH4 reverted to α-NaBH4 at the pressure
    between 4.4 and 2.7 GPa and subsequently reacted with ice VII, resulting in the
    recrystallization of NaBH4·2H2O. In addition, density functional theory calculations
    were used to evaluate the pressure dependence of hydrogen–hydrogen (H–H) distances
    in NaBH4·2H2O. As pressure increased, the number of dihydrogen bonds within the
    unit cell rose from five at near-ambient pressure to eleven at approximately 4
    GPa, indicating that each hydrogen atom in the water molecule formed dihydrogen
    bonds with around three hydrogens from the BH4– ions just prior to dehydration. '
  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
- name: Takumi Kikegawa
  role: author
- name: Shin-ichi Orimo
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: dihydrogen bond
  schema: not_defined
- subject: sodium borohydride dihydrate
  schema: not_defined
- subject: pressure-induced dehydration
  schema: not_defined
- subject: sodium borohydride
  schema: not_defined
- subject: ice VII
  schema: not_defined
- subject: high-pressure
  schema: not_defined
- subject: crystal structure
  schema: not_defined

## Rights

- description: This document is the Accepted Manuscript version of a Published Work
    that appeared in final form in Inorganic Chemistry, copyright © 2025 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.4c04056.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-01-15
end_date: 2026-01-15

## Journal

- title: Inorganic Chemistry
  issn: '00201669'
  volume: '64'
  issue: '3'

## Conference



## Related item



## Funding

- identifier: JP18K05284
  funder_name: Japan Society for the Promotion of Science
- identifier: JP21H00030
  funder_name: Japan Society for the Promotion of Science
- identifier: JP23103706
  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: f5d57418-680e-42e5-baa7-5901c1cf7c50
  filename: Manuscript_NaBH4-2H2O_Nakano.pdf
  content_type: application/pdf
  size: 6348034
  md5: b78ac66549bbdddbf60d643ee3ad7042
- id: 100fd5a9-aeda-434a-a670-31c76a513a82
  filename: Supporting Information_NaBH4-2H2O_Nakano.pdf
  content_type: application/pdf
  size: 840359
  md5: 742ac00054d4c27fa65950e5e0bd606e

## Thumbnail

fileset_id: 100fd5a9-aeda-434a-a670-31c76a513a82
filename: Supporting Information_NaBH4-2H2O_Nakano.pdf