Ni5.73InSe2 - A Metal-Rich Selenide Based on the Cu3Au-Type 2D Heterometallic Framework: Synthesis, Structure, and Bonding

Alexey N. Kuznetsov, Alexey A. Serov

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13 Scopus citations

Abstract

A new metal-rich nickel-indium selenide, Ni5.73InSe2, was synthesized by annealing a mixture of the elements with a 6:1:2 ratio at 650C for 7 days with subsequent cooling to room temperature. Its crystal structure was determined from single-crystal diffraction data, and the composition confirmed by an EDS analysis. The compound crystallizes in the tetragonal system [I4/mmm, a = 3.6797(5) Å, c = 18.845(4) Å, Z = 2] and is isotypic with the Ni7-xMQ2 phases (M = Si, Ge, Sn, Sb; Q = S, Se, Te). Its main structural units are indium-centered [Ni12In] cuboctahedra of the Cu3Au type and [Ni4-xSe2] blocks of the Cu2Sb type, alternating along the c axis. Electronic structure calculations on the DFT/FP-LAPW level predict metallic properties and indicate a temperature-independent paramagnetic behavior for the new compound, which is supported by the experimental measurements. The ELI-D topological analysis shows the multi-centered nature of the bonding in both the nickel-indium and nickel-selenium fragments. Ni5.73InSe2 represents the first example of a quasi-2D mixed nickel-group 13 metal chalcogenide featuring [Ni12M] cuboctahedra of the Cu3Au type.

Original languageEnglish
Pages (from-to)373-379
Number of pages7
JournalEuropean Journal of Inorganic Chemistry
Volume2016
Issue number3
DOIs
StatePublished - Jan 1 2016
Externally publishedYes

Funding

Dr. P. E. Kazin from the Department of Chemistry, Moscow State University, is acknowledged for the help in facilitating magnetic measurements. The use of SEM equipment was facilitated by the Moscow University Development Programme. This work was supported by the Russian Science Foundation (grant number 14-13-01115).

Keywords

  • Chalcogens
  • Density functional calculations
  • Heterometallic complexes
  • Indium
  • Metal-rich compounds
  • Nickel
  • Selenium

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