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Single crystals of a new titanium oxysulfide, LiLa3Ti2S3O6, were grown from a KI molten salt.
Single-crystal X-ray diffraction analysis revealed that LiLa3Ti2S3O6 crystallizes in the space group
Pnma with lattice parameters of a = 11.7319(4) Å, b = 3.94787(14) Å, and c = 20.6885(6) Å. In
this structure, the one-dimensional chains of corner-sharing TiO5S octahedra are further corner-
linked via equatorial and apical oxygen atoms to form unique corrugated two-dimensional
perovskite-type layers in the ab plane with one octahedral thickness. These layers were intervened
along the c-axis by the LaS rock-salt layers corrugated concomitantly with the perovskite-type
layers, and LiO2S2 tetrahedral chains were located between these two types of two-dimensional
layers. LiLa3Ti2S3O6 can be viewed as a modified K2NiF4-type structure with TiO5S octahedral
layers stacked in a zigzag manner along the c axis. The oxysulfide has a direct-type band gap of
1.85 eV, based on UV-vis-NIR diffuse reflectance measurements. First-principles calculations
showed that the conduction band minimum mainly consists of Ti 3d orbitals, and the valence band
maximum consists of S 3p, O 2p, and Li 2s orbitals. The electronic structures near the Fermi level
are similar to those of the structurally related photocatalytic oxysulfides Y2Ti2S2O5 and
La5Ti2CuS5O7.

権利情報:

• In Copyright
  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

キーワード: flux crystal growth, oxysulfide, titanium, layered structure

刊行年月日: 2024-08-19

出版者: American Chemical Society (ACS)

掲載誌:

• Inorganic Chemistry (ISSN: 00201669) vol. 63 issue. 33 p. 15443-15450

研究助成金:

• Sumitomo Foundation
• Japan Society for the Promotion of Science JPJSBP120237714
• Japan Society for the Promotion of Science JPJSCCA20200004

原稿種別: 著者最終稿 (Accepted manuscript)

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

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

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更新時刻: 2025-08-19 08:30:26 +0900

MDRでの公開時刻: 2025-08-19 08:20:16 +0900