# Improvement of Lithium-Ion Conductivity by Hf Substitution in Lithium Tantalum Phosphate (LiTa<sub>2</sub>PO<sub>8</sub>) Solid Electrolyte

https://mdr.nims.go.jp/datasets/9e7b773f-1e71-479f-9bc0-e2c4aca10837

## File

- [hasegawa-et-al-2024-improvement-of-lithium-ion-conductivity-by-hf-substitution-in-lithium-tantalum-phosphate-(lita2po8) (1).pdf](https://mdr.nims.go.jp/filesets/44707737-785b-4e16-92df-9135b0e281fc/download) ([Detail](https://mdr.nims.go.jp/filesets/44707737-785b-4e16-92df-9135b0e281fc.md))

## Id

9e7b773f-1e71-479f-9bc0-e2c4aca10837

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-16T04:25:11.967716Z

## Updated at

2024-12-17T07:31:00.429182Z

## Published at

2024-12-17T07:31:00.495459Z

## Doi



## First published url

https://doi.org/10.1021/acsaem.4c01773

## Date published

2024-12-09

## Recorded date published

2024-12-9

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Improvement of Lithium-Ion Conductivity by Hf Substitution in Lithium Tantalum
    Phosphate (LiTa<sub>2</sub>PO<sub>8</sub>) Solid Electrolyte
  title_type: original
  lang: en

## Description

- description: LiTa2PO8, with a recently discovered framework structure and a bulk
    conductivity of 1.6 × 10−3 S cm−1, exhibits high potential as an electrolyte material
    for solid-state batteries. We have improved the ionic conductivity of LiTa2PO8
    via elemental substitution. In this study, we use ab initio molecular dynamics
    simulations to select the substituted elements and find that interstitial Li+
    ions improve Li+ ion mobility in the bulk. Consequently, we synthesize Li1+xTa2−xHfxPO8,
    in which part of Ta5+ in LiTa2PO8 is substituted with Hf4+ for introducing interstitial
    Li+ ions. Li1.2Ta1.8Hf0.2PO8 exhibits a total conductivity of 9.2 × 10−4 S cm−1
    at 300 K, over twice higher than that of unsubstituted LiTa2PO8. Further, pulsed-field-gradient
    nuclear magnetic resonance indicates that the Li+ ion diffusion coefficient of
    Li1.2Ta1.8Hf0.2PO8 in the bulk (2.0 × 10−8 cm2s−1 at 330 K) is twice as high as
    that of LiTa2PO8 (1.2 × 10−8 cm2s−1), with the activation energy reduced from
    0.30 to 0.27 eV. This improvement in the bulk diffusion can be attributed to the
    higher dimensionality of the conduction paths with introduced interstitial Li+
    ions.
  description_type: abstract
  lang: und

## Creator

- name: Gen Hasegawa
  role: author
  orcid: https://orcid.org/0000-0002-9297-6902
- name: Youngseok Kim
  role: author
- name: Yoshinori Tanaka
  role: author
- name: Naoaki Kuwata
  role: author
  orcid: https://orcid.org/0000-0002-0736-6967
- name: Kunimitsu Kataoka
  role: author
  orcid: https://orcid.org/0000-0001-5322-3011
- name: Takahisa Ohno
  role: author
- name: Junji Akimoto
  role: author
  orcid: https://orcid.org/0000-0001-9636-7680
- name: Kazunori Takada
  role: author
  orcid: https://orcid.org/0000-0001-7568-1806

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Solid-State Battery
  schema: not_defined
- subject: Oxide Solid Electrolytes
  schema: not_defined
- subject: Ionic Conductors
  schema: not_defined
- subject: PFG-NMR
  schema: not_defined
- subject: Diffusion
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: ACS Applied Energy Materials
  issn: '25740962'
  volume: '7'
  issue: '23'
  start_page: 10897
  end_page: 10905

## Conference



## Related item



## Funding

- identifier: JPMJAL1301
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JP21H02033
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMJGX23S2
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP0219207397
  funder_name: Ministry of Education, Culture, Sports, Science and Technology

## 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

- id: 44707737-785b-4e16-92df-9135b0e281fc
  filename: hasegawa-et-al-2024-improvement-of-lithium-ion-conductivity-by-hf-substitution-in-lithium-tantalum-phosphate-(lita2po8)
    (1).pdf
  content_type: application/pdf
  size: 7613127
  md5: c9c7a64aa9e4eecf39d082ee2dbe1730

## Thumbnail

fileset_id: 44707737-785b-4e16-92df-9135b0e281fc
filename: hasegawa-et-al-2024-improvement-of-lithium-ion-conductivity-by-hf-substitution-in-lithium-tantalum-phosphate-(lita2po8)
  (1).pdf