# Lithium superionic behavior and defect robustness in LiNbOCl                    <sub>4</sub>                    : a first-principles molecular dynamics study

https://mdr.nims.go.jp/datasets/0f6e4882-157c-40c1-8445-64177e8f35b5

## File

- [LiNbOCl4_AIMD_JMCA_RJ.pdf](https://mdr.nims.go.jp/filesets/1bf966a1-d525-474e-a932-080545fab4c6/download) ([Detail](https://mdr.nims.go.jp/filesets/1bf966a1-d525-474e-a932-080545fab4c6.md))
- [d5ta05478h1_suppl.pdf](https://mdr.nims.go.jp/filesets/685e9e66-cc5b-4163-bb74-0a265fe87be9/download) ([Detail](https://mdr.nims.go.jp/filesets/685e9e66-cc5b-4163-bb74-0a265fe87be9.md))

## Id

0f6e4882-157c-40c1-8445-64177e8f35b5

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-07-10T06:08:51.676216Z

## Updated at

2026-07-10T07:38:15.877206Z

## Published at

2026-07-10T09:23:45.286928Z

## Doi



## First published url

https://doi.org/10.1039/d5ta05478h

## Date published

2026-03-06

## Recorded date published

2026-5-7

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: |-
    Lithium superionic behavior and defect robustness in LiNbOCl
                        <sub>4</sub>
                        : a first-principles molecular dynamics study
  title_type: original
  lang: en

## Description

- description: 'In this study, we systematically investigate Li-ion transport in pristine
    and LiCl Schottky-defected LiNbOCl4 using density functional theory molecular
    dynamics (AIMD). Pristine LiNbOCl4 demonstrates robust superionic behavior with
    low activation energy (0.236 eV) and high room-temperature conductivity (9.57
    × 10−3 S cm−1), facilitated by a rigid Nb–O–Cl framework and a disordered Li sublattice.
    Introducing LiCl Schottky defects slightly increases the activation energy to
    0.241 eV and slightly reduces conductivity to 8.20 × 10−3 S cm−1. While defects
    preserve global percolation networks and mechanical softness, they introduce localized
    structural disruptions at vacancy-adjacent polyhedra. Notably, the dynamic gating
    mechanism where coherent anion rotations transiently expand diffusion bottlenecks
    is impaired. Unlike the classical paddle-wheel mechanism involving rotating polyanion
    clusters, this mechanism describes a distinct mode of transient bottleneck expansion
    driven by coordinated motion of individual halide and oxide anions within an oxyhalide
    lattice. The disruption of this mechanism is reflected in the emergence of rotational
    incoherence, rapid bond angle decorrelation, attenuation of high-frequency O-based
    phonon modes (∼80 meV), and a strong reduction and spatial localization of anion
    reorientation events that are associated with enhanced Li-ion motion, as identified
    by event-triggered ensemble. Together, these effects suppress bottleneck breathing,
    limiting the transient widening of diffusion pathways and effectively increasing
    the migration barrier. Li space–time correlation analysis further reveals diminished
    temporal coherence and transport cooperativity in the defected structure. '
  description_type: abstract
  lang: und

## Creator

- name: Halimah Harfah
  role: author
  orcid: https://orcid.org/0000-0002-7268-3758
- name: Yoshitaka Tateyama
  role: author
  orcid: https://orcid.org/0000-0002-5532-6134
- name: Kazunori Takada
  role: author
  orcid: https://orcid.org/0000-0001-7568-1806
- name: Randy Jalem
  role: author
  orcid: https://orcid.org/0000-0001-9505-771X

## 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 calculations
  schema: not_defined
- subject: ab initio molecular dynamics siumulations
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Journal of Materials Chemistry A
  issn: '20507488'
  volume: '14'
  issue: '27'
  start_page: 17385
  end_page: 17401

## Conference



## Related item



## Funding

- identifier: GteX JPMJGX23S2
  funder_name: Japan Science and Technology Corporation
- identifier: JPMXP0219207397
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMXP1020230325
  funder_name: Japan Society for the Promotion of Science
- identifier: KAKENHI JP21K14729
  funder_name: Japan Society for the Promotion of Science
- 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: 1bf966a1-d525-474e-a932-080545fab4c6
  filename: LiNbOCl4_AIMD_JMCA_RJ.pdf
  content_type: application/pdf
  size: 1531019
  md5: d6cdd42e5c8eca8fa508f1bd2f0a7d1f
- id: 685e9e66-cc5b-4163-bb74-0a265fe87be9
  filename: d5ta05478h1_suppl.pdf
  content_type: application/pdf
  size: 4087381
  md5: 91473c1b5bb6d900e5d5b3ee7294c991

## Thumbnail

fileset_id: 685e9e66-cc5b-4163-bb74-0a265fe87be9
filename: d5ta05478h1_suppl.pdf