Cation-poor complex metallic alloys in Ba(Eu)–Au–Al(Ga) systems: Identifying the keys that control structural arrangements and atom distributions at the atomic level

Smetana, Volodymyr; Steinberg, Simon; Mudryk, Yaroslav; Pecharsky, Vitalij; Miller, Gordon J.; Mudring, Anja -Verena

doi:10.1021/acs.inorgchem.5b01633

Title: Cation-poor complex metallic alloys in Ba(Eu)–Au–Al(Ga) systems: Identifying the keys that control structural arrangements and atom distributions at the atomic level

Journal Article · Mon Oct 19 00:00:00 EDT 2015 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.5b01633· OSTI ID:1234462

Smetana, Volodymyr ^[1]; Steinberg, Simon ^[1]; Mudryk, Yaroslav ^[1]; Pecharsky, Vitalij ^[1]; Miller, Gordon J. ^[1]; Mudring, Anja -Verena ^[1]

Iowa State Univ., Ames, IA (United States)

Four complex intermetallic compounds BaAu_6±xGa_6±y (x = 1, y = 0.9) (I), BaAu_6±xAl_6±y (x = 0.9, y = 0.6) (II), EuAu_6.2Ga_5.8 (III), and EuAu_6.1Al_5.9 (IV) have been synthesized, and their structures and homogeneity ranges have been determined by single crystal and powder X-ray diffraction. Whereas I and II originate from the NaZn₁₃-type structure (cF104–112, Fm3C), III (tP52, P4/nbm) is derived from the tetragonal Ce₂Ni₁₇Si₉-type, and IV (oP104, Pbcm) crystallizes in a new orthorhombic structure type. Both I and II feature formally anionic networks with completely mixed site occupation by Au and triel (Tr = Al, Ga) atoms, while a successive decrease of local symmetry from the parental structures of I and II to III and, ultimately, to IV correlates with increasing separation of Au and Tr on individual crystallographic sites. Density functional theory-based calculations were employed to determine the crystallographic site preferences of Au and the respective triel element to elucidate reasons for the atom distribution (“coloring scheme”). Chemical bonding analyses for two different “EuAu₆Tr₆” models reveal maximization of the number of heteroatomic Au–Tr bonds as the driving force for atom organization. The Fermi levels fall in broad pseudogaps for both models allowing some electronic flexibility. Spin-polarized band structure calculations on the “EuAu₆Tr₆” models hint to singlet ground states for europium and long-range magnetic coupling for both EuAu_6.2Ga_5.8 (III) and EuAu_6.1Al_5.9 (IV). This is substantiated by experimental evidence because both compounds show nearly identical magnetic behavior with ferromagnetic transitions at T_C = 6 K and net magnetic moments of 7.35 μB/f.u. at 2 K. As a result, the effective moments of 8.3 μB/f.u., determined from Curie–Weiss fits, point to divalent oxidation states for europium in both III and IV.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1234462

Report Number(s):: IS-J-8872

Journal Information:: Inorganic Chemistry, Vol. 54, Issue 21; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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From the ternary Eu(Au/In)₂ and EuAu₄(Au/In)₂ with remarkable Au/In distributions to a new structure type: The gold-rich Eu₅Au₁₆(Au/In)₆ structure

Journal Article · Thu Aug 13 00:00:00 EDT 2015 · Inorganic Chemistry · OSTI ID:1234462

Steinberg, Simon; Card, Nathan; Mudring, Anja -Verena

COMPARATIVE GENERAL TOXICITY OF METALLIC IONS. RELATION WITH THE PERIODIC CLASSIFICATION

Journal Article · Mon Jan 21 00:00:00 EST 1963 · Compt. Rend. · OSTI ID:1234462

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Cation-poor complex metallic alloys in Ba(Eu)–Au–Al(Ga) systems: Identifying the keys that control structural arrangements and atom distributions at the atomic level

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