# Unravelling the density-driven modification of the topology generated by the interconnection of SiO<sub>4</sub> tetrahedra in silica polymorphs

https://mdr.nims.go.jp/datasets/984a4b5e-2b5b-47bd-b2b5-5f6a1aa03656

## File

- [132_24093.pdf](https://mdr.nims.go.jp/filesets/498ab954-8013-4b01-b78d-3dd1a574a4b6/download) ([Detail](https://mdr.nims.go.jp/filesets/498ab954-8013-4b01-b78d-3dd1a574a4b6.md))

## Id

984a4b5e-2b5b-47bd-b2b5-5f6a1aa03656

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-03T19:37:38.125050Z

## Updated at

2024-12-04T05:53:24.611478Z

## Published at

2024-12-04T05:53:24.674752Z

## Doi



## First published url

https://doi.org/10.2109/jcersj2.24093

## Date published

2024-12-01

## Recorded date published

2024

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Unravelling the density-driven modification of the topology generated by
    the interconnection of SiO<sub>4</sub> tetrahedra in silica polymorphs
  title_type: original
  lang: en

## Description

- description: The topology of materials is an important structural feature, which
    cannot be determined from crystallographic information in crystalline materials
    and pairwise correlations in disordered materials. We extracted the density-driven
    modification of the topology of tetrahedral silica (SiO2) crystals, siliceous
    zeolites (MFI, SOD, and FAU), and glass on the basis of the results of ring size,
    homology, cavity distribution, and tetrahedral order analyses. A series of analyses
    confirmed a universal feature that oxygen atoms are buckled in –Si–O– rings except
    in some symmetrical even-numbered rings such as twelvefold (Si–O)12 rings in coesite
    and SOD/FAU. In addition, large cavities were found in β-cristobalites and siliceous
    zeolites, whose cavity volume ratios are much higher than that of SiO2 glass.
    A comparison between α- and β-cristobalite indicated that the arrangement of oxygen
    atoms governs the formation of cavities. Moreover, a topological similarity between
    glass and MFI was found, in which fivefold and sevenfold rings are observed in
    the King ring size distribution. This feature can break their symmetry because
    these odd-number rings are not observed in other SiO2 polymorphs. Moreover, it
    was suggested that SiO2 glass is crystallographically an analogue to β-cristobalite
    in terms of the position of the diffraction peak, but topologically an analogue
    to MFI. It is demonstrated that the topological analyses provide us with crucial
    information for the design of novel nonequilibrium materials at high pressures
    and/or high temperatures by tuning density.
  description_type: abstract
  lang: und

## Creator

- name: Shinji Kohara
  role: author
  orcid: https://orcid.org/0000-0001-9596-2680
  organization: National Institute for Materials Science
- name: Shuya Sato
  role: author
- name: Motoki Shiga
  role: author
  orcid: https://orcid.org/0000-0003-2434-4716
  organization: National Institute for Materials Science
- name: Yohei Onodera
  role: author
  orcid: https://orcid.org/0000-0002-3080-6991
  organization: National Institute for Materials Science
- name: Hirokazu Masai
  role: author
- name: Toru Wakihara
  role: author
- name: Atsunobu Masuno
  role: author
  orcid: https://orcid.org/0000-0003-0667-9782
  organization: National Institute for Materials Science
- name: Akihiko Hirata
  role: author
- name: Naoto Kitamura
  role: author
- name: Yasushi Idemoto
  role: author
- name: Koji Kimura
  role: author
- name: Koichi Hayashi
  role: author

## Contact agent



## Publisher

organization: Ceramic Society of Japan

## Managing organization



## Keyword

- subject: glass
  schema: not_defined
- subject: structure
  schema: not_defined
- subject: topology
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
  issn: '18820743'
  volume: '132'
  issue: '12'
  start_page: 653
  end_page: 662

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## Fileset

- id: 498ab954-8013-4b01-b78d-3dd1a574a4b6
  filename: 132_24093.pdf
  content_type: application/pdf
  size: 5455698
  md5: 459e479e73a2756b95167e003e684cb0

## Thumbnail

fileset_id: 498ab954-8013-4b01-b78d-3dd1a574a4b6
filename: 132_24093.pdf