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Title
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and : new metal-rich homological selenides with 2D palladium-indium fragments : synthesis, structure and bonding
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Author
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Abstract
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| Two new metal-rich palladium-indium selenides, Pd5InSe and Pd8In2Se, were synthesized using a high-temperature ampoule technique. Their crystal structures were determined from Rietveld analysis of powder diffraction data, supported by energy-dispersive X-ray spectroscopy and selected area electron diffraction. Both compounds crystallize in tetragonal system with P4/mmm space group (Pd5InSe: a = 4.0290(3) angstrom, c = 6.9858(5) angstrom, Z = 1; Pd8In2Se: a = 4.0045(4) angstrom, c = 10.952(1) angstrom, Z = 1). The first compound belongs to the Pd5TlAs structure type, while the second one - to a new structure type. Main structural units in both selenides are indium-centered [Pd12In] cuboctahedra of the tetragonally distorted Cu3Au type, single-and double-stacked along the c axis in Pd5InSe and Pd8In2Se, respectively, alternating with [Pd8Se] rectangular prisms. DFT electronic structure calculations predict both compounds to be 3D metallic conductors and Pauli-like paramagnets. According to the bonding analysis based on the electron localization function topology, both compounds feature multi-centered palladium-indium interactions in their heterometallic fragments. (C) 2013 Elsevier B. V. All rights reserved. |
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Language
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English
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Source (journal)
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Journal of alloys and compounds. - Amsterdam
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Publication
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Amsterdam
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2014
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ISSN
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0925-8388
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DOI
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10.1016/J.JALLCOM.2013.11.172
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Volume/pages
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589
(2014)
, p. 48-55
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ISI
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000330181400008
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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