Twinned single crystal structure of Li4P2S6

Hamdi Ben Yahia; Kota Motohashi; Shigeo Mori; Atsushi Sakuda; Akitoshi Hayashi

doi:10.1515/zkri-2023-0013

Published by De Gruyter (O) May 18, 2023

Twinned single crystal structure of Li₄P₂S₆

Hamdi Ben Yahia , Kota Motohashi , Shigeo Mori , Atsushi Sakuda and Akitoshi Hayashi

From the journal Zeitschrift für Kristallographie - Crystalline Materials

https://doi.org/10.1515/zkri-2023-0013

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Abstract

Yellow needles-like single crystals of Li₄P₂S₆ were obtained serendipitously during the preparation of Li₇P₃S₁₀O. The twinned crystal structure of Li₄P₂S₆ was determined from single-crystal X-ray diffraction data [wR(F²) = 0.069, 716 reflections, 40 variables]. Li₄P₂S₆ crystallizes in the trigonal system, space group P 3 ‾ m 1 (N° 164), a = 10.5042(8) Å, c = 6.5837(6) Å, V = 629.11(9) Å³ and Z = 2. The lithium octahedra form a [Li₄S₆]⁸⁻ honeycomb-like structure within which diphosphate units are located. The comparison of our crystal structure to those of P6₃/mcm-, P 3 ‾ 1 m -, and P321-Li₄P₂S₆ demonstrated group-subgroup relationships and associated the disorder or order of the phosphorus atoms within the identical [Li₄S₆]⁸⁻ 3d-frameworks to the choice of the unit cell (the subcell with a ∼ 6.07 Å vs. the supercell with a ∼ 10.5 Å).

Keywords: crystal structure; solid electrolyte; solid state synthesis; twinned crystal

Corresponding authors: Hamdi Ben Yahia and Akitoshi Hayashi, Department of Applied Chemistry, Graduate School of Engineering, Osaka Metropolitan University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka, 599-8531, Japan, E-mail: benyahia_hamdi@omu.ac.jp, akitoshihayashi@omu.ac.jp

Funding source: JSPS KAKENHI

Award Identifier / Grant number: 19H05816

Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
Research funding: This study was supported by JSPS KAKENHI (Grant Numbers 19H05816).
Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/zkri-2023-0013).

Received: 2023-03-16

Accepted: 2023-04-28

Published Online: 2023-05-18

Published in Print: 2023-05-25

Twinned single crystal structure of Li₄P₂S₆

Abstract

References

Supplementary Material

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