# Atomic and Electronic Structure in MgO–SiO<sub>2</sub>

https://mdr.nims.go.jp/datasets/dbe4af52-ed05-4980-9e4e-f5ffdaf90724

## File

- [shuseki-et-al-2024-atomic-and-electronic-structure-in-mgo-sio2.pdf](https://mdr.nims.go.jp/filesets/74f247c7-7499-4272-af4b-21f9bdf9cd47/download) ([Detail](https://mdr.nims.go.jp/filesets/74f247c7-7499-4272-af4b-21f9bdf9cd47.md))

## Id

dbe4af52-ed05-4980-9e4e-f5ffdaf90724

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-03-27T02:42:49.908312Z

## Updated at

2024-04-01T03:30:33.196540Z

## Published at

2024-04-01T03:30:33.285143Z

## Doi



## First published url

https://doi.org/10.1021/acs.jpca.3c05561

## Date published

2024-02-01

## Recorded date published

2024-2-1

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Atomic and Electronic Structure in MgO–SiO<sub>2</sub>
  title_type: original
  lang: en

## Description

- description: Understanding disordered structure is difficult due to insufficient
    information in experimental data. Here we overcome this issue by using a combination
    of diffraction and simulation to investigate oxygen packing and network topology
    in glassy (g-) and liquid (l-) MgO–SiO2 based on a comparison with the crystalline
    topology. We find that packing of oxygen atoms in Mg2SiO4 is larger than that
    in MgSiO3, and that of the glasses larger than that of the liquids. Moreover,
    topological analysis suggests that topological similarity between crystalline
    (c)- and g-(l-) Mg2SiO4 is the signature of low glass forming ability (GFA) and
    high GFA g-(l) MgSiO3 shows a unique glass topology, which is different from c-MgSiO3.
    We also find that the lowest occupied molecular orbital (LUMO) is occupied by
    a void site of magnesium atom arising from decreased oxygen coordination, which
    is far away from crystalline oxides in which LUMO is occupied by oxygen’s 3s.
  description_type: abstract
  lang: und

## Creator

- name: Yuta Shuseki
  role: author
  orcid: https://orcid.org/0000-0003-4835-2841
  organization: National Institute for Materials Science
- name: Shinji Kohara
  role: author
  orcid: https://orcid.org/0000-0001-9596-2680
  organization: National Institute for Materials Science
- name: Tomoaki Kaneko
  role: author
- name: Keitaro Sodeyama
  role: author
  orcid: https://orcid.org/0000-0002-9228-0729
  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: Chihiro Koyama
  role: author
- name: Atsunobu Masuno
  role: author
- name: Shunta Sasaki
  role: author
- name: Shohei Hatano
  role: author
- name: Motoki Shiga
  role: author
- name: Ippei Obayashi
  role: author
- name: Yasuaki Hiraoka
  role: author
- name: Junpei T. Okada
  role: author
- name: Akitoshi Mizuno
  role: author
- name: Yuki Watanabe
  role: author
- name: Yui Nakata
  role: author
- name: Koji Ohara
  role: author
- name: Motohiko Murakami
  role: author
- name: Matthew G. Tucker
  role: author
- name: Marshall T. McDonnell
  role: author
- name: Hirohisa Oda
  role: author
- name: Takehiko Ishikawa
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Glass
  schema: not_defined
- subject: Structure
  schema: not_defined
- subject: X-ray diffraction
  schema: not_defined
- subject: Neutron diffraction
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: The Journal of Physical Chemistry A
  issn: '15205215'
  volume: '128'
  issue: '4'
  start_page: 716
  end_page: 726

## Conference



## Related item



## Funding

- identifier: 19K05648
  funder_name: Japan Society for the Promotion of Science
- identifier: 20H05878
  funder_name: Japan Society for the Promotion of Science
- identifier: 20H05881
  funder_name: Japan Society for the Promotion of Science
- identifier: 20H05884
  funder_name: Japan Society for the Promotion of Science
- identifier: 20H05882
  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



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## Custom property



## Fileset

- id: 74f247c7-7499-4272-af4b-21f9bdf9cd47
  filename: shuseki-et-al-2024-atomic-and-electronic-structure-in-mgo-sio2.pdf
  content_type: application/pdf
  size: 4385609
  md5: 2866379b8ac431c674eec67ced6043e2

## Thumbnail

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filename: shuseki-et-al-2024-atomic-and-electronic-structure-in-mgo-sio2.pdf