Oxygen trapped by rare earth tetrahedral clusters in Nd<sub>4</sub>FeOS<sub>6</sub> [electronic resource] : Crystal structure, electronic structure, and magnetic properties.
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| Online Access: |
Online Access |
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| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Energy Efficiency and Renewable Energy ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2015.
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| Abstract: | Single crystals of Nd<sub>4</sub>FeOS<sub>6</sub> were grown from an Fe-S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd<sub>4</sub>MnOSe<sub>6</sub>-type structure (P6<sub>3</sub>mc, a = 9.2693(1) Å, c = 6.6650(1) Å, V = 495.94(1) Å<sup>3</sup>, Z = 2), featuring parallel chains of face-sharing [FeS<sub>6x1/2</sub>]<sup>4-</sup> trigonal antiprisms and interlinked [Nd<sub>4</sub>OS<sub>3</sub>]<sup>4+</sup> cubane-like clusters. Oxygen atoms were found to be trapped by Nd<sup>4</sup> clusters in the [Nd<sup>4</sup>OS<sup>3</sup>]<sup>4+</sup> chains. Structural differences among Nd<sub>4</sub>MnOSe<sub>6</sub>-type Nd<sub>4</sub>FeOS<sub>6</sub> and the related La<sub>3</sub>CuSiS<sub>7</sub>- and Pr<sub>8</sub>CoGa<sub>3</sub>-type structures have been described. Magnetic susceptibility measurements on Nd<sub>4</sub>FeOS<sub>6</sub> 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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| Item Description: | Published through SciTech Connect. 05/22/2015. "is-j--8765" ": 3028" Journal of Solid State Chemistry 229 C ISSN 0022-4596 AM. |
| Physical Description: | p. 41-48 : digital, PDF file. |