title: Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange.
abstract: Perovskite-related materials have received increasing attention for their broad applications in photovoltaic solar cells and information technology due to their unique electrical and magnetic properties. Here we report three new antiperovskite chalco-halides: Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br. All of them were found to be good solar light absorbers. Remarkably, although the shortest Fe-Fe distance exceeds 6 Å, an unexpected anti-ferromagnetic phase transition near 100 K was observed in their magnetic susceptibility measurement. The corresponding complex magnetic structures were resolved by neutron diffraction experiments as well as investigated by first-principles electronic structure calculations. The spin-spin coupling between two neighboring Fe atoms along the b axis, which is realized by the Fe-S···S-Fe super-super exchange mechanism, was found to be responsible for this magnetic phase transition.
authors.affiliation: Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
authors.forename: Xian
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Beijing Key Laboratory of Opto-electronic Functional Materials &Micro-nano Devices, Department of Physics, Renmin University of China, Beijing 100872, China.
authors.forename: Kai
authors.initials: K
authors.lastname: Liu
authors.affiliation: CAS Key Laboratory of Materials for Energy Conversion and State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China.
authors.forename: Jian-Qiao
authors.initials: JQ
authors.lastname: He
authors.affiliation: NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102, USA.
authors.forename: Hui
authors.initials: H
authors.lastname: Wu
authors.affiliation: NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102, USA.
authors.forename: Qing-Zhen
authors.initials: QZ
authors.lastname: Huang
authors.affiliation: Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
authors.forename: Jian-Hua
authors.initials: JH
authors.lastname: Lin
authors.affiliation: Beijing Key Laboratory of Opto-electronic Functional Materials &Micro-nano Devices, Department of Physics, Renmin University of China, Beijing 100872, China.
authors.forename: Zhong-Yi
authors.initials: ZY
authors.lastname: Lu
authors.affiliation: Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.|CAS Key Laboratory of Materials for Energy Conversion and State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China.
authors.forename: Fu-Qiang
authors.initials: FQ
authors.lastname: Huang