Fe 3+; Magnetic metals; Nonlinear optical properties; Single-crystal XRD; Synthesised; Tetrahedra; Three-dimensional frameworks; Type structures; Wide band-gap material; Zigzag chains; Inorganic Chemistry; DFT; Ab Initio; Material science
Abstract :
[en] The polar magnetic chalcogenide phase Ba5Fe2ZnIn4S15 was synthesized and its structure was solved by single crystal XRD. It is the first member with a 3d magnetic metal (Fe3+) in the Pb5ZnGa6S15-type structure family of wide bandgap materials with non-linear optical properties. The three-dimensional framework possesses a low dimensional magnetic character through the presence of weakly interacting zig-zag chains made of corner-sharing FeS4 tetrahedra forming chain 1, [FeS2]-∞. The latter chains are separated by InS4 tetrahedra providing weak magnetic super-super exchanges between them. The framework is also constituted by chain 2, [In3Zn1S9]7-∞ (chain of T2-supertetrahedra) extended similarly to chain 1 along the direction c and connected through InS4 tetrahedra. Symmetry analysis shows that the intrinsic polarization observed in this class of materials is mostly due to the anionic framework. Preliminary magnetic measurements and density functional theory calculations suggest dominating antiferromagnetic interactions with strong super-exchange coupling within the Fe-chains.
Disciplines :
Chemistry
Author, co-author :
Almoussawi, Batoul; Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille, France. houria.kabbour@univ-lille.fr
Duffort, Victor ; Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille, France. houria.kabbour@univ-lille.fr
Arevalo-Lopez, Angel M ; Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille, France. houria.kabbour@univ-lille.fr
Braun, Maxime ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM) ; Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille, France. houria.kabbour@univ-lille.fr
Kabbour, Houria ; Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille, France. houria.kabbour@univ-lille.fr
Other collaborator :
Djelal, Nora; Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille, France. houria.kabbour@univ-lille.fr
Language :
English
Title :
Preparation, characterization and DFT+U study of the polar Fe3+-based phase Ba5Fe2ZnIn4S15 containing S = 5/2 zigzag chains.
CNRS - Centre National de la Recherche Scientifique MESR - France. Ministère de l'Enseignement supérieur et de la Recherche ANR - Agence Nationale de la Recherche
Funding text :
This study was supported by the French government through the Programme Investissement d'Avenir (I-SITE ULNE/ANR-16-IDEX-0004 ULNE) managed by the Agence Nationale de la Recherche (Project ANION-COMBO). X-rays diffractometers were funded by Région NPDC, FEDER, CNRS and MESR. The regional computational cluster supported by Lille University, CPER Nord-Pas-de-Calais/CRDER, France Grille CNRS and FEDER is acknowledged for providing computational resources.
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