# Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature

https://mdr.nims.go.jp/datasets/cb755371-f4a7-4ef5-8959-52de2abf5320

## File

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## Id

cb755371-f4a7-4ef5-8959-52de2abf5320

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-09T05:30:43.264111Z

## Updated at

2024-10-10T07:30:52.457908Z

## Published at

2024-10-10T07:30:52.515717Z

## Doi



## First published url

https://doi.org/10.1039/d4ta02522a

## Date published

2024-08-05

## Recorded date published

2024-8-13

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Computational discovery of stable Na-ion sulfide solid electrolytes with
    high conductivity at room temperature
  title_type: original
  lang: en

## Description

- description: "The search for inorganic solid electrolytes suitable for the realization
    of solid-state batteries with structural stability and high ion conductivity at
    room temperature remains a  significant challenge. In this study, we employed
    a multi-stage density functional theory molecular dynamics (DFT-MD) sampling workflow,
    focusing on Na-ion sulfides NanMmM0m0S4 with trivalent (M) and pentavalent (M0)
    metal ions and an expanded selection of parent structures (U). This led to the
    identification of two promising sampling spaces (M,M0,U) = (Ga,P,Na4SiS4)\r\nand
    (Si,Ta,Na4SiS4). The predictions were validated through multitemperature DFT-MD
    calculations, wherein sNa,300K T 10−3 S cm−1 are attained within a thermodynamic
    phase stability range of 9 < Ehull < 25 meV per atom (Ehull is convex hull decomposition
    energy): Na4-Ga0.5P0.5S4, Na3.75Ga0.375P0.625S4, Na4.25Ga0.625P0.375S4, Na3.75Si0.75-Ta0.25S4,
    Na3.625Si0.625Ta0.375S4, and Na3.5Si0.5Ta0.5S4. These compounds are highly suggested
    for experimental synthesis and investigation. Moreover, our brute-force and highly
    generalized sampling technique is expected to be applicable in uncovering other
    solid electrolyte classes, thus potentially contributing to the advancement of
    solid-state battery technology."
  description_type: abstract
  lang: und

## Creator

- name: Seong-Hoon Jang
  role: author
  orcid: https://orcid.org/0000-0001-6026-636X
- name: Randy Jalem
  role: author
  orcid: https://orcid.org/0000-0001-9505-771X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Yoshitaka Tateyama
  role: author
  orcid: https://orcid.org/0000-0002-5532-6134
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

## Managing organization



## Keyword

- subject: all solid state batteries
  schema: not_defined
- subject: solid electrolytes
  schema: not_defined
- subject: high-throughput first-principles calculation
  schema: not_defined
- subject: computational materials search
  schema: not_defined
- subject: machine learning
  schema: not_defined
- subject: sodium ion conductors
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc/3.0/legalcode

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Materials Chemistry A
  issn: '20507488'
  volume: '12'
  issue: '32'
  start_page: 20879
  end_page: 20886

## Conference



## Related item



## Funding

- identifier: JPMJGX23S4
  funder_name: Japan Science and Technology Agency
- identifier: JPMXP0219207397
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP1020230325
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP1122712807
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JP21K14729
  funder_name: Japan Society for the Promotion of Science
- identifier: JP24H02203
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMJPF2016
  funder_name: Co-creation place formation support program
- identifier: JPMJAL1301
  funder_name: Advanced Low Carbon Technology Research and Development Program

## 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: jmca2024_NaSulfideConductor_rj.pdf
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- id: 25ed9f80-9f93-4ca2-9f6f-f161461bdc86
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## Thumbnail

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filename: jmca2024_NaSulfideConductor_esi_rj.pdf