Issue 42, 2024

Pb6Ba3Si2S8I10: a new thiohalide with a quasi-two-dimensional structure and wide band gap

Abstract

Pb-based chalcogenides display abundant structural diversity and distinguished properties. Based on a mixed anion and dimensional reduction combined strategy, a wide band gap Pb-based thiohalide, Pb6Ba3Si2S8I10, has been rationally designed and synthesized experimentally by the flux method. The compound crystallizes in the R[3 with combining macron]c space group with cell parameters a = 9.7925(2) Å, b = 9.7925(2) Å, and c = 70.628(3) Å and is composed of [SiS4] tetrahedra and unprecedented [PbI5S2] polyhedral units, resulting in a unique quasi-two-dimensional structure, which enriches the chemical and structural diversity of Pb-based thiohalides. The experimental band gap of Pb6Ba3Si2S8I10 was determined to be 2.80 eV. Based on statistical analyses and to the best of our knowledge, it is the largest experimental optical band gap among the known Pb-based thiohalides. The results demonstrate the feasibility of using highly electropositive Ba atoms to regulate the dimensions of the structural framework of thiohalides and give new insights into the structure and property modifications of thiohalides by the mixed anion and dimensional reduction combined strategy.

Graphical abstract: Pb6Ba3Si2S8I10: a new thiohalide with a quasi-two-dimensional structure and wide band gap

Supplementary files

Article information

Article type
Paper
Submitted
14 Aug 2024
Accepted
26 Sep 2024
First published
27 Sep 2024

Dalton Trans., 2024,53, 17200-17206

Pb6Ba3Si2S8I10: a new thiohalide with a quasi-two-dimensional structure and wide band gap

W. Zhao, J. Zhou, L. Wang, W. Jin, Y. Kong, Y. Chu and J. Li, Dalton Trans., 2024, 53, 17200 DOI: 10.1039/D4DT02315C

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