Fe- and B-Chains in the Ti5- xFe1- yOs6+ x+ yB6 Structure Type Derived from Chemical Twinning of the Nb1- xOs1+ xB Type: Experimental and Computational Investigations

Jan P Scheifers; Michael Küpers; Nika G Bakshi; Rashid St Touzani; Fabian C Gladisch; Ute Ch Rodewald; Rainer Pöttgen; Boniface P T Fokwa

doi:10.1021/acs.inorgchem.3c00837

Fe- and B-Chains in the Ti_{5- x}Fe_{1- y}Os_{6+ x+ y}B₆ Structure Type Derived from Chemical Twinning of the Nb_{1- x}Os_{1+ x}B Type: Experimental and Computational Investigations

Inorg Chem. 2023 Jun 5;62(22):8670-8677. doi: 10.1021/acs.inorgchem.3c00837. Epub 2023 May 23.

Authors

Jan P Scheifers¹, Michael Küpers², Nika G Bakshi¹, Rashid St Touzani², Fabian C Gladisch², Ute Ch Rodewald³, Rainer Pöttgen³, Boniface P T Fokwa¹

Affiliations

¹ Department of Chemistry, University of California, Riverside, 900 University Avenue, Riverside, California 92521, United States.
² Institut für Anorganische Chemie, RWTH Aachen University, Melatener Straße 2, 52074 Aachen, Germany.
³ Institut für Anorganische und Analytische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstrasse 30, D-48149 Münster, Germany.

PMID: 37220306
DOI: 10.1021/acs.inorgchem.3c00837

Abstract

The complex metal-rich boride Ti_5-xFe_1-yOs_6+x+yB₆ (0 < x,y < 1), crystallizing in a new structure type (space group Cmcm, no. 63), was prepared by arc-melting. The new structure contains both isolated boron atoms and zigzag boron chains (B-B distance of 1.74 Å), a rare combination among metal-rich borides. In addition, the structure also contains Fe-chains running parallel to the B-chains. Unlike in previously reported structures, these Fe-chains are offset from each other and arranged in a triangular manner with intrachain and interchain distances of 2.98 and 6.69 Å, respectively. Density functional theory (DFT) calculations predict preferred ferromagnetic interactions within each chain but only small energy differences for different magnetic interactions between them, suggesting a potentially weak long-range order. This new structure offers the opportunity to study new configurations and interactions of magnetic elements for the design of magnetic materials.