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

Lin, Qisheng; Taufour, Valentin; Zhang, Yuemei; Wood, Max; Drtina, Thomas; Bud’ko, Sergey L.; Canfield, Paul C.; Miller, Gordon J.

doi:10.1016/j.jssc.2015.05.020

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

Journal Article · Fri May 22 00:00:00 EDT 2015 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2015.05.020· OSTI ID:1221923

Lin, Qisheng ^[1]; Taufour, Valentin ^[2]; Zhang, Yuemei ^[3]; Wood, Max ^[2]; Drtina, Thomas ^[2]; Bud’ko, Sergey L. ^[2]; Canfield, Paul C. ^[2]; Miller, Gordon J. ^[4]

Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering
Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering; Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Ames Lab., Ames, IA (United States). Dept. of Chemistry
Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering and Dept. of Chemistry

Single crystals of Nd₄FeOS₆ were grown from an Fe-S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd₄MnOSe₆-type structure (P6₃mc, a = 9.2693(1) Å, c = 6.6650(1) Å, V = 495.94(1) Å³, Z = 2), featuring parallel chains of face-sharing [FeS_6x1/2]^4- trigonal antiprisms and interlinked [Nd₄OS₃]⁴⁺ cubane-like clusters. Oxygen atoms were found to be trapped by Nd⁴ 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358; DMR-12-09135

OSTI ID:: 1221923

Alternate ID(s):: OSTI ID: 1252532

Report Number(s):: IS-J-8765; PII: 3028

Journal Information:: Journal of Solid State Chemistry, Vol. 229, Issue C; ISSN 0022-4596

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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Polar Intermetallics Pr ₅ Co ₂ Ge ₃ and Pr ₇ Co ₂ Ge ₄ with Planar Hydrocarbon-Like Metal Clusters Lin, Qisheng; Aguirre, Kaiser; Saunders, Scott M. Chemistry - A European Journal, Vol. 23, Issue 44 https://doi.org/10.1002/chem.201702798	journal	July 2017
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