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Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties

TitleOxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties
Publication TypeJournal Article
Year of Publication2015
AuthorsLin, QS, Taufour, V, Zhang, YM, Wood, M, Drtina, T, Bud'ko, SL, Canfield, PC, Miller, GJ
JournalJournal of Solid State Chemistry
Volume229
Pagination41-48
Date Published09
Type of ArticleArticle
ISBN Number0022-4596
Accession NumberWOS:000358815100006
Keywords3d-4f compounds, augmented-wave, basis-set, ce, chalcogenides, Crystal growth, Crystallography, Electronic, Intermetallic compounds, la, magnetism, method, sm, spin-exchange interactions, structure, total-energy calculations
Abstract

Single crystals of Nd4FeOS6 were grown from an Fe-S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd4MnOSe6-type structure (P6(3)mc, a=9.2693(1) angstrom, c=6.6650(1)angstrom, V=495.94(1) angstrom(3), Z=2), featuring parallel chains of face-sharing [FeS6x1/2](4-) trigonal antiprisms and interlinked [Nd4OS3](4+) cubane-like clusters. Oxygen atoms were found to be trapped by Nd-4 clusters in the [Nd4OS3](4+) chains. Structural differences among Nd4MnOSe6-type Nd4FeOS6 and the related La3CuSiS7- and Pr8CoGa3-type structures have been described. Magnetic susceptibility measurements on Nd4FeOS6 suggested the dominance of antiferromagnetic interactions at low temperature, but no magnetic ordering down to 2 K was observed. Spin-polarized electronic structure calculations revealed magnetic frustration with dominant antiferromagnetic interactions. (C) 2015 Elsevier Inc. All rights reserved.

DOI10.1016/j.jssc.2015.05.020
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