Fe- and B-Chains in the TiFeOsB Structure Type Derived from Chemical Twinning of the NbOsB Type: Experimental and Computational Investigations.

The complex metal-rich boride TiFeOsB (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.

A Delicate Balance between Antiferromagnetism and Ferromagnetism: Theoretical and Experimental Studies of A MRu B (A=Zr, Hf; M=Fe, Mn) Metal Borides.

Metal-rich borides with the Ti Co B -type structure represent an ideal playground for tuning magnetic interactions through chemical substitutions. In this work, density functional theory (DFT) and experimental studies of Ru-rich quaternary borides with the general composition A MRu B (A=Zr, Hf, M=Fe, Mn) are presented. Total energy calculations show that the phases Zr FeRu B and Hf FeRu B prefer ground states with strong antiferromagnetic (AFM) interactions between ferromagnetic (FM) M-chains.