Ternary borides Nb7Fe3B8 and Ta7Fe3B8 with Kagome-type iron framework

Abstract

Two new ternary borides TM₇Fe₃B₈ (TM = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group P6/mmm, comprises TM slabs containing isolated planar hexagonal [B₆] rings and iron centered TM columns in a Kagome type of arrangement. Chemical bonding analysis in Nb₇Fe₃B₈ by means of the electron localizability approach reveals two-center interactions forming the Kagome net of Fe and embedded B, while weaker multicenter bonding present between this net and Nb atoms. Magnetic susceptibility measurements reveal antiferromagnetic order below T_N = 240 K for Nb₇Fe₃B₈ and T_N = 265 K for Ta₇Fe₃B₈. Small remnant magnetization below 0.01μ_B per f.u. is observed in the antiferromagnetic state. The bulk nature of the magnetic transistions was confirmed by the hyperfine splitting of the Mössbauer spectra, the sizable anomalies in the specific heat capacity, and the kinks in the resistivity curves. The high-field paramagnetic susceptibilities fitted by the Curie–Weiss law show effective paramagnetic moments μ_eff ≈ 3.1μ_B/Fe in both compounds. The temperature dependence of the electrical resistivity also reveals metallic character of both compounds. Density functional calculations corroborate the metallic behaviour of both compounds and demonstrate the formation of a sizable local magnetic moment on the Fe-sites. They indicate the presence of both antiferro- and ferrromagnetic interactions.