Ternary borides Nb$_7$Fe$_3$B$_8$ and Ta$_7$Fe$_3$B$_8$ with Kagome-type iron framework

TL;DR

This study reports the synthesis, structural analysis, and magnetic properties of two new ternary borides with Kagome-type iron frameworks, revealing antiferromagnetic order and metallic behavior supported by experimental and computational methods.

Contribution

The paper introduces two novel ternary borides with unique Kagome-type iron frameworks, combining experimental synthesis, structural characterization, magnetic measurements, and density functional theory calculations.

Findings

Antiferromagnetic order below 240 K (Nb) and 265 K (Ta).

Metallic electrical resistivity observed in both compounds.

Presence of local magnetic moments on Fe sites supported by DFT calculations.

Abstract

Two new ternary borides $TM$$_7$Fe$_3$B$_8$ ($TM$ = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group $P$6/$mmm$, comprises $TM$ slabs containing isolated planar hexagonal [B$_6$] rings and iron centered $TM$ columns in a Kagome type of arrangement. Chemical bonding analysis in Nb$_7$Fe$_3$B$_8$ 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 Nb$_7$Fe$_3$B$_8$ and $T_N$ =265 K for Ta$_7$Fe$_3$B$_8$. Small remnant magnetization below 0.01 $\mu_B$/f.u. is observed in the antiferromagnetic state. The bulk nature of the magnetic transitions was confirmed by the hyperfine splitting of the M\"o{\ss}bauer 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 $\mu_{eff}$ about 3.1 $\mu_B$/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 ferromagnetic interactions.