Structural analysis of Gd 6 FeBi 2 from single-crystal X-ray diffraction methods and electronic structure calculations

Zhang, Jiliang; Kang, Yong-Mook; Shan, Guangcun; Bobev, Svilen

doi:10.1107/s2053229619004868

Title: Structural analysis of Gd ₆ FeBi ₂ from single-crystal X-ray diffraction methods and electronic structure calculations

Journal Article · Mon Apr 15 00:00:00 EDT 2019 · Acta Crystallographica. Section C, Structural Chemistry (Online)

DOI:https://doi.org/10.1107/s2053229619004868· OSTI ID:1611170

Zhang, Jiliang; Kang, Yong-Mook; Shan, Guangcun;

The crystal structure of the gadolinium iron bismuthide Gd₆FeBi₂ has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr₆CoAl₂ structure, which is a variant of the ZrNiAl structure and its binary prototype Fe₂P (Pearson code hP9, Wyckoff sequence g f d a). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound (ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5d electrons. The electronic structure analysis suggests strong Gd 5d–Fe 3d hybridization to be the cause of this effect, rather than weak interactions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering temperature in this material.

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Research Organization:: Univ. of Delaware, Newark, DE (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0008885

OSTI ID:: 1611170

Journal Information:: Acta Crystallographica. Section C, Structural Chemistry (Online), Vol. 75, Issue 5; ISSN 2053-2296

Publisher:: International Union of Crystallography

Country of Publication:: United States

Language:: English

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