# Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li<sub>2−<i>x</i></sub>La<sub>(1+<i>x</i>)/3</sub>Nb<sub>2</sub>O<sub>6</sub>F: a first-principles calculation study

https://mdr.nims.go.jp/datasets/6f5ab240-632e-4766-944b-00a0c151614c

## File

- [LLNOF_main_rev_clean.pdf](https://mdr.nims.go.jp/filesets/13305ebf-d63a-45be-abe5-a11fc5cc6460/download) ([Detail](https://mdr.nims.go.jp/filesets/13305ebf-d63a-45be-abe5-a11fc5cc6460.md))
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## Id

6f5ab240-632e-4766-944b-00a0c151614c

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-01-20T06:44:20.187297Z

## Updated at

2025-10-27T23:30:19.063597Z

## Published at

2025-10-27T23:16:28.233149Z

## Doi

https://doi.org/10.48505/nims.5287

## First published url

https://doi.org/10.1039/d4ta04827j

## Date published

2024-10-28

## Recorded date published

2024-12-9

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Crystal structure, stability and Li superionic conductivity of pyrochlore-type
    solid electrolyte Li<sub>2−<i>x</i></sub>La<sub>(1+<i>x</i>)/3</sub>Nb<sub>2</sub>O<sub>6</sub>F:
    a first-principles calculation study'
  title_type: original
  lang: en

## Description

- description: Recently, a new oxide-type solid electrolyte (SE) for all-solid-state
    Li ion batteries, pyrochlore-type Li2−xLa(1+x)/3Nb2O6F (LLNOF), was reported to
    exhibit a Li+ superionic conductivity of 3.9 × 10−3 S cm−1 at room temperature.
    To gain understanding of this novel SE, in this work, thermodynamic analysis and
    ab initio molecular dynamics (AIMD) calculations based on the density functional
    theory (DFT) framework were performed to clarify the material's phase stability,
    electrochemical stability and Li+ ion transport properties. LLNOF is predicted
    to be a metastable phase, and thus, its electrochemical window is likely to be
    determined by its decomposition phases. The Li transport pathway is revealed to
    be defined by the large hexagonal tunnels formed by corner-sharing NbO6 units.
    These tunnels can either be La-free or La-blocked depending on the Li/La/vacancy
    configuration. The Li+ ion conduction mechanism proceeds in a concerted migration
    manner in the 16d sites via an intermediate site. Analysis of phonon density of
    states shows that F atoms have a lower phonon-energy band center position than
    O atoms; this is correlated with the characteristically low phonon-energy band
    center position of Li atoms and the observed Li+ superionic conductivity of LLNOF.
  description_type: abstract
  lang: und

## Creator

- 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: Kazunori Takada
  role: author
  orcid: https://orcid.org/0000-0001-7568-1806
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Hitoshi Onodera
  role: author
- name: Shuhei Yoshida
  role: author

## 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: first-principles calculation
  schema: not_defined
- subject: molecular dynamics simulations
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-10-28
end_date: 2025-10-28

## Journal

- title: Journal of Materials Chemistry A
  issn: '20507488'
  volume: '12'
  issue: '47'
  start_page: 33099
  end_page: 33113

## Conference



## Related item



## Funding

- identifier: JPMXP0219207397
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMJGX23S2
  funder_name: Japan Science and Technology Agency
- identifier: JP21K14729
  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



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## Fileset

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  filename: LLNOF_main_rev_clean.pdf
  content_type: application/pdf
  size: 2322298
  md5: 8fad17a3109d42b8442cdd29aed5d684
- id: bbc6bf53-d603-400d-bb55-98bd23958a36
  filename: LLNOF_es1_rev_v3.pdf
  content_type: application/pdf
  size: 952030
  md5: 5d7d5d9f8d3cffff09eb3bc7d84a0449

## Thumbnail

fileset_id: bbc6bf53-d603-400d-bb55-98bd23958a36
filename: LLNOF_es1_rev_v3.pdf