Pd5InSe and Pd8In2Se - New metal-rich homological selenides with 2D palladium-indium fragments: Synthesis, structure and bonding

Elena Yu Zakharova, Sergey M. Kazakov, Anna A. Isaeva, Artem M. Abakumov, Gustaaf Van Tendeloo, Alexey N. Kuznetsov

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

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) Å, c = 6.9858(5) Å, Z = 1; Pd8In2Se: a = 4.0045(4) Å, c = 10.952(1) Å, 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 [Pd 12In] cuboctahedra of the tetragonally distorted Cu3Au type, single- and double-stacked along the c axis in Pd5InSe and Pd8In2Se, respectively, alternating with [Pd 8Se] 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.

Original languageEnglish
Pages (from-to)48-55
Number of pages8
JournalJournal of Alloys and Compounds
Volume589
DOIs
Publication statusPublished - 15 Mar 2014
Externally publishedYes

Keywords

  • Crystal structure
  • Electronic band structure
  • Intermetallics
  • Transition metal alloys and compounds
  • Transmission electron microscopy, TEM
  • X-ray diffraction

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