# Categorization of inorganic crystal structures by Delaunay tetrahedralization

https://mdr.nims.go.jp/datasets/2ccf82c5-d105-44a5-9001-7f574cad15f2

## Files

- [Categorization of inorganic crystal structures by Delaunay tetrahedralization.pdf](https://mdr.nims.go.jp/filesets/4fe75409-efe5-4a21-b738-0724240ef76d/download) ([Detail](https://mdr.nims.go.jp/filesets/4fe75409-efe5-4a21-b738-0724240ef76d.md))

## Id

2ccf82c5-d105-44a5-9001-7f574cad15f2

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-28T08:12:58.381362Z

## Updated at

2024-11-21T07:34:59.603802Z

## Published at

2024-11-21T07:35:00.330625Z

## Doi



## First published url

https://doi.org/10.1080/27660400.2022.2059336

## Date published

2022-12-31

## Recorded date published

2022-12-31

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Categorization of inorganic crystal structures by Delaunay tetrahedralization
  title_type: original
  lang: en

## Description

- description: 結晶構造予測は実験的にも計算的にも困難な課題である。本研究ではICSDデータベースに登録された結晶構造タイプを、H, B, C, N,
    O, F, 遷移金属の出現比率に基づいて階層的に分類した。各構造タイプの局所環境を記述するため、ドロネー多面体の結合角・立体角分布を解析した。その結果、構造タイプは遷移金属酸化物が優勢なもの、遷移金属の出現頻度が低いもの、高いものに大別できることが分かった。アニオンの有無が構造タイプを決定する重要な要因であり、遷移金属酸化物が好む構造タイプは幅広い角度を許容することが明らかになった。
  description_type: abstract
  lang: und

## Creator

- name: Yoyo Hinuma
  role: author
  orcid: https://orcid.org/0000-0003-2272-1178
- name: Yukari Katsura
  role: author
  orcid: https://orcid.org/0000-0002-8905-2995
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: bond angle
  schema: not_defined
- subject: crystal structure type
  schema: not_defined
- subject: Delaunay polyhedra
  schema: not_defined
- subject: hierarchical classification
  schema: not_defined
- subject: solid angle
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: 'Science and Technology of Advanced Materials: Methods'
  issn: '27660400'
  volume: '2'
  issue: '1'
  start_page: 75
  end_page: 83

## Conference



## Related item



## Funding

- identifier: JPMJCR19J1
  funder_name: Japan Science and Technology Agency
  description: JST-CREST 革新材料領域「新規結晶の大規模探索に基づく革新的機能材料の開発 」

## 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: 4fe75409-efe5-4a21-b738-0724240ef76d
  filename: Categorization of inorganic crystal structures by Delaunay tetrahedralization.pdf
  content_type: application/pdf
  size: 1953082
  md5: f89d7a5e1d15219a43119b0840cd845b

## Thumbnail

fileset_id: 4fe75409-efe5-4a21-b738-0724240ef76d
filename: Categorization of inorganic crystal structures by Delaunay tetrahedralization.pdf