BaCu 2 SiS 4 : A New Member of the A II B I 2 M IV Q 4 Chalcogenide Family with a Chiral Crystal Structure

Sarkar, Arka; Viswanathan, Gayatri; Wu, Kui; Miller, Gordon J.; Kovnir, Kirill

doi:10.1002/zaac.202300147

Title: BaCu ₂ SiS ₄ : A New Member of the A ^II B ^I ₂ M ^IV Q ₄ Chalcogenide Family with a Chiral Crystal Structure

Journal Article · 19 September 2023 · Zeitschrift fuer Anorganische und Allgemeine Chemie

DOI: https://doi.org/10.1002/zaac.202300147 · OSTI ID:2001147

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Department of Chemistry Iowa State University Ames Iowa 50011 USA, Ames National Laboratory US Department of Energy Ames Iowa 50011 USA
State Key Laboratory of Crystal Materials Shandong University Jinan Shandong Province 250100 China, Institute of Crystal Materials Shandong University Jinan Shandong Province 250100 China
Department of Chemistry Iowa State University Ames Iowa 50011 USA

Abstract Noncentrosymmetric ternary and quaternary chalcogenides are studied as promising nonlinear optical (NLO) materials in the mid‐infrared region. Here, we report the synthesis of a new material BaCu ₂ SiS ₄ in the A ^II B ^I ₂ M ^IV Q ₄ family ( A =divalent metal; B =monovalent metal; M =tetrel, Q =chalcogen), and discuss its crystal structure, thermal stability, optical behavior, and electronic structure. BaCu ₂ SiS ₄ crystallizes in the noncentrosymmetric chiral space group P 3 ₂ 21 with lattice parameters a =6.1440(3) Å, c =15.3542(8) Å, V =501.95(6) Å ³ , Z =3. The structure features helical channels formed by corner‐sharing [CuS ₄ ] and [SiS ₄ ] tetrahedral units. Synthesis was carried out in a molten salt flux, as opposed to a traditional solid‐state route from elements, to minimize the formation of a competing ternary phase, Ba ₂ SiS ₄ . BaCu ₂ SiS ₄ is a semiconductor with an experimentally‐determined direct bandgap of ~2.2 eV. The material exhibits second harmonic generation (SHG) activity, confirming the noncentrosymmetric nature of the structure. Analysis of reported A ^II B ^I ₂ M ^IV Q ₄ crystal structures pointed out a correlation among potential structure types and the radii of the constituent elements. Total energy calculations were carried out to explore the relative stability of several reported crystal structures in this family of compounds.

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Sponsoring Organization:: USDOE

OSTI ID:: 2001147

Alternate ID(s):: OSTI ID: 2204755

Journal Information:: Zeitschrift fuer Anorganische und Allgemeine Chemie, Journal Name: Zeitschrift fuer Anorganische und Allgemeine Chemie Vol. 649 Journal Issue: 21; ISSN 0044-2313

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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