# Flux Crystal Growth, Structure, and Optical Properties of LiLa<sub>3</sub>Ti<sub>2</sub>S<sub>3</sub>O<sub>6</sub>: An Oxysulfide Phase Derived from K<sub>2</sub>NiF<sub>4</sub>-Type Structure

https://mdr.nims.go.jp/datasets/ffb01a00-471a-4de8-a500-883fbe5d808e

## File

- [Manuscript_LiLa3Ti2S3O6_resubmission_fv.docx](https://mdr.nims.go.jp/filesets/d8090ed3-fb25-48e5-bf12-4db3bb87c47f/download) ([Detail](https://mdr.nims.go.jp/filesets/d8090ed3-fb25-48e5-bf12-4db3bb87c47f.md))

## Id

ffb01a00-471a-4de8-a500-883fbe5d808e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-20T00:40:41.259672Z

## Updated at

2025-08-18T23:30:26.521382Z

## Published at

2025-08-18T23:20:16.202443Z

## Doi

https://doi.org/10.48505/nims.4661

## First published url

https://doi.org/10.1021/acs.inorgchem.4c02546

## Date published

2024-08-19

## Recorded date published

2024-8-19

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Flux Crystal Growth, Structure, and Optical Properties of LiLa<sub>3</sub>Ti<sub>2</sub>S<sub>3</sub>O<sub>6</sub>:
    An Oxysulfide Phase Derived from K<sub>2</sub>NiF<sub>4</sub>-Type Structure'
  title_type: original
  lang: en

## Description

- description: "Single crystals of a new titanium oxysulfide, LiLa3Ti2S3O6, were grown
    from a KI molten salt. \r\nSingle-crystal X-ray diffraction analysis revealed
    that LiLa3Ti2S3O6 crystallizes in the space group \r\nPnma with lattice parameters
    of a = 11.7319(4) Å, b = 3.94787(14) Å, and c = 20.6885(6) Å. In \r\nthis structure,
    the one-dimensional chains of corner-sharing TiO5S octahedra are further corner-\r\nlinked
    via equatorial and apical oxygen atoms to form unique corrugated two-dimensional
    \r\nperovskite-type layers in the ab plane with one octahedral thickness. These
    layers were intervened \r\nalong the c-axis by the LaS rock-salt layers corrugated
    concomitantly with the perovskite-type \r\nlayers, and LiO2S2 tetrahedral chains
    were located between these two types of two-dimensional \r\nlayers. LiLa3Ti2S3O6
    can be viewed as a modified K2NiF4-type structure with TiO5S octahedral \r\nlayers
    stacked in a zigzag manner along the c axis. The oxysulfide has a direct-type
    band gap of \r\n1.85 eV, based on UV-vis-NIR diffuse reflectance measurements.
    First-principles calculations \r\nshowed that the conduction band minimum mainly
    consists of Ti 3d orbitals, and the valence band \r\nmaximum consists of S 3p,
    O 2p, and Li 2s orbitals. The electronic structures near the Fermi level \r\nare
    similar to those of the structurally related photocatalytic oxysulfides Y2Ti2S2O5
    and \r\nLa5Ti2CuS5O7."
  description_type: abstract
  lang: und

## Creator

- name: Hongbo Yuan
  role: author
  orcid: https://orcid.org/0009-0003-2339-417X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Hong Yan
  role: author
- name: Yu Meng
  role: author
  orcid: https://orcid.org/0000-0001-5735-8634
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Yoshitaka Matsushita
  role: author
  orcid: https://orcid.org/0000-0002-4968-8905
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Kazunari Yamaura
  role: author
  orcid: https://orcid.org/0000-0003-0390-8244
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Yoshihiro Tsujimoto
  role: author
  orcid: https://orcid.org/0000-0003-2140-3362
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: flux crystal growth
  schema: not_defined
- subject: oxysulfide
  schema: not_defined
- subject: titanium
  schema: not_defined
- subject: layered structure
  schema: not_defined

## Rights

- description: This document is the Accepted Manuscript version of a Published Work
    that appeared in final form in The Journal of Physical Chemistry Letters, copyright
    ©  2024 American Chemical Society after peer review and technical editing by the
    publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.4c02546
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-08-19
end_date: 2025-08-19

## Journal

- title: Inorganic Chemistry
  issn: '00201669'
  volume: '63'
  issue: '33'
  start_page: 15443
  end_page: 15450

## Conference



## Related item



## Funding

- funder_name: Sumitomo Foundation
- identifier: JPJSBP120237714
  funder_name: Japan Society for the Promotion of Science
- identifier: JPJSCCA20200004
  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

- id: d8090ed3-fb25-48e5-bf12-4db3bb87c47f
  filename: Manuscript_LiLa3Ti2S3O6_resubmission_fv.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 14885887
  md5: 1607a186e977331962d666e6c8e79db2

## Thumbnail

fileset_id: d8090ed3-fb25-48e5-bf12-4db3bb87c47f
filename: Manuscript_LiLa3Ti2S3O6_resubmission_fv.docx