# Enhancement of Thermoelectric Performance through Transport Properties Decorrelation in the Quaternary Pseudo-Hollandite Chalcogenide Rb<sub>0.2</sub>Ba<sub>0.4</sub>Cr<sub>5</sub>Se<sub>8</sub>

https://mdr.nims.go.jp/datasets/9ece6bc5-afbb-4622-939a-0ec695065fc0

## File

- [Paper_Rb0_2Ba0_4Cr5Se8 Inorg Chem_Revised_Version.docx](https://mdr.nims.go.jp/filesets/3702b836-f0c4-43a2-ad49-922ff434cc58/download) ([Detail](https://mdr.nims.go.jp/filesets/3702b836-f0c4-43a2-ad49-922ff434cc58.md))

## Id

9ece6bc5-afbb-4622-939a-0ec695065fc0

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-05T11:30:14.495186Z

## Updated at

2024-10-07T05:41:57.980695Z

## Published at

2024-10-07T05:41:58.060464Z

## Doi

https://doi.org/10.48505/nims.4802

## First published url

https://doi.org/10.1021/acs.inorgchem.4c01867

## Date published

2024-09-09

## Recorded date published

2024-9-9

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Enhancement of Thermoelectric Performance through Transport Properties Decorrelation
    in the Quaternary Pseudo-Hollandite Chalcogenide Rb<sub>0.2</sub>Ba<sub>0.4</sub>Cr<sub>5</sub>Se<sub>8</sub>
  title_type: original
  lang: en

## Description

- description: The synthesis and characterization of both single crystals and polycrystalline
    samples of the novel quaternary Rb0.2Ba0.4Cr5Se8 were performed. The compound
    crystallizes in a monoclinic crystal system (space group C2/m, cell parameters
    a = 18.707 Å, b = 3.603 Å, c = 8.964 Å, β = 104.49 °), isostructural to pseudo-hollandite
    compounds. The presence of a mixed occupancy of both Rb and Ba on the 2a site
    in the middle of the one-dimensional channel-like structure was confirmed, inducing
    a higher crystal symmetry compared to the related compound Ba0.5Cr5Se8 (space
    group P1 ̅). High-temperature powder X-ray diffraction experiments revealed no
    decomposition up to 973 K, and the thermal expansion coefficient was determined
    to be 2.6(1).10-5 K-1 at 300 K. Spin-polarized DFT calculations revealed that
    the density of states of Rb0.2Ba0.4Cr5Se8 is more polarized than that of Ba0.5Cr5Se8,
    resulting in a higher computed Seebeck coefficient. This was confirmed experimentally
    with a maximum value of 400 µV.K-1 at 620 K, higher than that of other pseudo-hollandite
    thermoelectric compounds which exhibit values below 300 µV.K-1 at comparable temperatures.
    Resistivity measurements showed a degenerate semiconducting behavior below 550
    K, ρ reaching 100 mΩ.cm at that temperature, leading to an improved maximum power
    factor of 0.21 mW.m-1.K-2 for Rb0.2Ba0.4Cr5Se8 compared to 0.12 mW.m-1.K-2 for
    Ba0.5Cr5Se8. The thermal conductivity of the former exhibits very low values around
    0.8 W.m-1.K-1 in the 300 – 900 K temperature range, resulting in a thermoelectric
    figure of merit of 0.22 at 873 K. A decorrelation of the electrical transport
    properties is observed in this double-inserted Rb0.2Ba0.4Cr5Se8 pseudo-hollandite,
    leading to improved properties and making this compound a good example of beneficial
    synergistic effects for higher performance thermoelectric materials.
  description_type: abstract
  lang: und

## Creator

- name: Hugo Bouteiller
  role: author
  orcid: https://orcid.org/0009-0004-2132-2962
- name: Bruno Fontaine
  role: author
- name: Olivier Perez
  role: author
- name: Sylvie Hébert
  role: author
- name: Cédric Bourgès
  role: author
  orcid: https://orcid.org/0000-0001-9056-0420
  organization: National Institute for Materials Science
- name: Yoshitaka Matsushita
  role: author
  orcid: https://orcid.org/0000-0002-4968-8905
  organization: National Institute for Materials Science
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
  organization: National Institute for Materials Science
- name: Franck Gascoin
  role: author
- name: Jean-François Halet
  role: author
  orcid: https://orcid.org/0000-0002-2315-4200
- name: David Berthebaud
  role: author
  orcid: https://orcid.org/0000-0002-2892-2125

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- description: This document is the unedited Author’s version of a Submitted Work
    that was subsequently accepted for publication in Inorganic Chemistry, copyright
    © 2024 American Chemical Society after peer review. To access the final edited
    and published work see https://doi.org/10.1021/acs.inorgchem.4c01867
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Inorganic Chemistry
  issn: 1520510X
  volume: '63'
  issue: '36'
  start_page: 16655
  end_page: 16666

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: JST-Mirai Program
- identifier: ANR-18-CE05-0037
  funder_name: Agence Nationale de la Recherche
- identifier: 19H05819
  funder_name: Japan Society for the Promotion of Science
- identifier: PE21708
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: 3702b836-f0c4-43a2-ad49-922ff434cc58
  filename: Paper_Rb0_2Ba0_4Cr5Se8 Inorg Chem_Revised_Version.docx
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  size: 14465761
  md5: fb1d0d13e86dd6061e245a407caf952d

## Thumbnail

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filename: Paper_Rb0_2Ba0_4Cr5Se8 Inorg Chem_Revised_Version.docx