Title :

Preparation, characterization and DFT+U study of the polar Fe3+-based phase Ba5Fe2ZnIn4S15 containing S = 5/2 zigzag chains

Author(s) :

ALMOUSSAWI, Batoul [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Duffort, Victor [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
UCCS Équipe Matériaux inorganiques, structures, systèmes et propriétés [MISSP]
Arevalo Lopez, Angel [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
UCCS Équipe Matériaux inorganiques, structures, systèmes et propriétés [MISSP]
Braun, Maxime [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Djelal, Nora [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Kabbour, Houria [Auteur]
UCCS Équipe Matériaux inorganiques, structures, systèmes et propriétés [MISSP]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Journal title :

Dalton Transactions

Abbreviated title :

Dalton Trans.

Volume number :

51

Pages :

9522–9530

Publisher :

Royal Society of Chemistry (RSC)

Publication date :

2022-05-18

ISSN :

1477-9226

HAL domain(s) :

Chimie/Cristallographie
Chimie/Matériaux
Chimie/Chimie inorganique

English 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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

ULNE

Administrative institution(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Matériaux inorganiques, structures, systèmes et propriétés (MISSP)

Submission date :

2023-05-04T00:28:14Z
2023-05-15T09:36:24Z