# Unraveling the Origin of Unusual Cs Atom Disorder in Cesium Octahedral Molybdenum Halide Cluster Compounds, Cs<sub>2</sub>[{Mo<sub>6</sub>X<sup>i</sup><sub>8</sub>}X<sup>a</sup><sub>6</sub>] (X = Cl and Br)

https://mdr.nims.go.jp/datasets/449f2c86-1b32-4031-8578-9be982304472

## File

- [manuscript_for_MDR.pdf](https://mdr.nims.go.jp/filesets/793139b4-e396-4a48-9dcd-a0b0f7f85a3a/download) ([Detail](https://mdr.nims.go.jp/filesets/793139b4-e396-4a48-9dcd-a0b0f7f85a3a.md))
- [manuscript_SI_MDR.pdf](https://mdr.nims.go.jp/filesets/d35e6a8d-993a-4b9a-bd66-d1f6a94d18d9/download) ([Detail](https://mdr.nims.go.jp/filesets/d35e6a8d-993a-4b9a-bd66-d1f6a94d18d9.md))
- [hydrated_CMCC.cif](https://mdr.nims.go.jp/filesets/696a09b0-e356-4f58-a2da-d9561c2a36b6/download) ([Detail](https://mdr.nims.go.jp/filesets/696a09b0-e356-4f58-a2da-d9561c2a36b6.md))
- [purified_CMBB.cif](https://mdr.nims.go.jp/filesets/2d48467c-6c44-4621-b9af-d2d5ddc50966/download) ([Detail](https://mdr.nims.go.jp/filesets/2d48467c-6c44-4621-b9af-d2d5ddc50966.md))
- [purified_CMCC.cif](https://mdr.nims.go.jp/filesets/7683d2cb-78c3-411d-9e59-ca3744f70f1d/download) ([Detail](https://mdr.nims.go.jp/filesets/7683d2cb-78c3-411d-9e59-ca3744f70f1d.md))

## Id

449f2c86-1b32-4031-8578-9be982304472

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-04-02T02:18:35.916740Z

## Updated at

2025-04-02T06:09:44.368538Z

## Published at

2026-01-05T23:19:13.743676Z

## Doi

https://doi.org/10.48505/nims.5399

## First published url

https://doi.org/10.1021/acs.inorgchem.4c04648

## Date published

2025-02-03

## Recorded date published

2025-2-3

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Unraveling the Origin of Unusual Cs Atom Disorder in Cesium Octahedral Molybdenum
    Halide Cluster Compounds, Cs<sub>2</sub>[{Mo<sub>6</sub>X<sup>i</sup><sub>8</sub>}X<sup>a</sup><sub>6</sub>]
    (X = Cl and Br)
  title_type: original
  lang: en

## Description

- description: "This study describes disordered structure in Cs2[Mo6Xi8Xa6] (X = Cl
    and Br), The obvious disorder in this system is explained by assuming insertion
    of water molecules into the crystalline lattice. This study also revealed the
    effect of water impurity on luminescence properties. \r\nThis dataset includes
    CIF format file for refined crystal structures. "
  description_type: abstract
  lang: und

## Creator

- name: Norio Saito
  role: author
  orcid: https://orcid.org/0000-0002-6030-8475
  organization: National Institute for Materials Science
- name: Stéphane Cordier
  role: author
- name: Takeo Ohsawa
  role: author
  orcid: https://orcid.org/0000-0001-7528-8940
  organization: National Institute for Materials Science
- name: Noriko Saito
  role: author
  orcid: https://orcid.org/0000-0002-8104-0172
  organization: National Institute for Materials Science
- name: Takahiro Takei
  role: author
- name: Fabien Grasset
  role: author
- name: Jeffrey Scott Cross
  role: author
- name: Naoki Ohashi
  role: author
  orcid: https://orcid.org/0000-0002-4011-0031
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: molybdenum halide
  schema: not_defined
- subject: metal cluster
  schema: not_defined
- subject: disordered structure
  schema: not_defined
- subject: DFT calculation
  schema: not_defined
- subject: luminescence
  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.4c04648.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-01-06
end_date: 2026-01-06

## Journal

- title: Inorganic Chemistry
  issn: 1520510X
  volume: '64'
  issue: '4'
  start_page: 1909
  end_page: 1918

## Conference



## Related item



## Funding

- identifier: JPMXP1122683430
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP0112101001
  funder_name: Tokodai Institute for Element Strategy

## 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

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  filename: manuscript_for_MDR.pdf
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  size: 4293606
  md5: 245c14e55630db74e06a046dc217a593
- id: d35e6a8d-993a-4b9a-bd66-d1f6a94d18d9
  filename: manuscript_SI_MDR.pdf
  content_type: application/pdf
  size: 3036799
  md5: 3195f1fb0b1eaeb234cdf5588fe2412a
- id: 696a09b0-e356-4f58-a2da-d9561c2a36b6
  filename: hydrated_CMCC.cif
  content_type: chemical/x-cif
  size: 27794
  md5: a27809a7b9132e5c7621eeaba5b16b99
- id: 2d48467c-6c44-4621-b9af-d2d5ddc50966
  filename: purified_CMBB.cif
  content_type: chemical/x-cif
  size: 15584
  md5: db84ae7ae030fba7cbddd877cff6ca9d
- id: 7683d2cb-78c3-411d-9e59-ca3744f70f1d
  filename: purified_CMCC.cif
  content_type: chemical/x-cif
  size: 15587
  md5: b0429d186f2b6eea2f826460b1859d5f

## Thumbnail

fileset_id: d35e6a8d-993a-4b9a-bd66-d1f6a94d18d9
filename: manuscript_SI_MDR.pdf