# Phase Diagram Analysis of High-Pressure/High-Temperature Polymorphs of Ammonia Borane

https://mdr.nims.go.jp/datasets/e7f72173-e312-4f94-a003-351083e779b6

## File

- [Phase diagram analysis of high-pressure-high-temperature polymorphs of ammonia borane_SI.pdf](https://mdr.nims.go.jp/filesets/41b8754a-bead-46b0-beb3-e0bdb0ecd8b7/download) ([Detail](https://mdr.nims.go.jp/filesets/41b8754a-bead-46b0-beb3-e0bdb0ecd8b7.md))
- [Phase diagram analysis of high-pressure-high-temperature polymorphs of ammonia borane.pdf](https://mdr.nims.go.jp/filesets/2f77d425-d7a8-4132-9bb0-b4f0425c02be/download) ([Detail](https://mdr.nims.go.jp/filesets/2f77d425-d7a8-4132-9bb0-b4f0425c02be.md))

## Id

e7f72173-e312-4f94-a003-351083e779b6

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-03-18T00:59:04.788828Z

## Updated at

2025-02-05T03:31:05.662446Z

## Published at

2025-02-05T03:31:05.784460Z

## Doi

https://doi.org/10.48505/nims.4454

## First published url

https://doi.org/10.1021/acs.inorgchem.3c03615

## Date published

2024-02-19

## Recorded date published

2024-2-19

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Phase Diagram Analysis of High-Pressure/High-Temperature Polymorphs of Ammonia
    Borane
  title_type: original
  lang: en

## Description

- description: 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.
  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: Takumi Kikegawa
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Ammonia borane
  schema: not_defined
- subject: high-pressure/high-temperature
  schema: not_defined
- subject: transformation
  schema: not_defined
- subject: crystal structure
  schema: not_defined
- subject: dihydrogen bond
  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 © 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.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-02-05
end_date: 2025-02-05

## Journal

- title: Inorganic Chemistry
  issn: '00201669'
  volume: '63'
  issue: '7'
  start_page: 3283
  end_page: 3291

## Conference



## Related item



## Funding

- identifier: JPMXP0112101001
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- 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: 41b8754a-bead-46b0-beb3-e0bdb0ecd8b7
  filename: Phase diagram analysis of high-pressure-high-temperature polymorphs of
    ammonia borane_SI.pdf
  content_type: application/pdf
  size: 5667169
  md5: 82e67c7b1acf41d2a6fa029e21eb8c59
- id: 2f77d425-d7a8-4132-9bb0-b4f0425c02be
  filename: Phase diagram analysis of high-pressure-high-temperature polymorphs of
    ammonia borane.pdf
  content_type: application/pdf
  size: 2935115
  md5: 0bf5c387b4f01d82f922f677c7eb173c

## Thumbnail

fileset_id: 2f77d425-d7a8-4132-9bb0-b4f0425c02be
filename: Phase diagram analysis of high-pressure-high-temperature polymorphs of ammonia
  borane.pdf