Fe- and B-Chains in the Ti 5- x Fe 1- y Os 6+ x + y B 6 Structure Type Derived from Chemical Twinning of the Nb 1- x Os 1+ x B Type: Experimental and Computational Investigations

• Published in: Inorganic chemistry Vol. 62; no. 22; pp. 8670 - 8677
• Main Authors: Scheifers, Jan P, Küpers, Michael, Bakshi, Nika G, Touzani, Rashid St, Gladisch, Fabian C, Rodewald, Ute Ch, Pöttgen, Rainer, Fokwa, Boniface P T
• Format: Journal Article
• Language: English
• Published: United States 05-06-2023
• ISSN: 0020-1669; 1520-510X
• DOI: 10.1021/acs.inorgchem.3c00837

The complex metal-rich boride Ti
Fe
Os
B
(0 <
,
< 1), crystallizing in a new structure type (space group
, 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.