Crystal and electronic structures of new intermetallic compounds Tb0.87Na0.13Zn0.37Sn2 and Tb0.85Mg0.15Zn0.40Sn2

Editorial Board PCSS Journal; Andrij Stetskiv; Nazar Pavlyuk; Volodymyr Pavlyuk

doi:10.15330/pcss.27.3.542-548

Authors

Andrij Stetskiv Ivano-Frankivsk National Medical University, Departments of Chemistry, Pharmaceutical Analysis and Postgraduate Studies, Ivano-Frankivsk, Ukraine https://orcid.org/0000-0001-5166-5633
Nazar Pavlyuk Department of Inorganic Chemistry, Ivan Franko Lviv National University, Lviv, Ukraine
Volodymyr Pavlyuk Department of Inorganic Chemistry, Ivan Franko Lviv National University, Lviv, Ukraine; Institute of Chemistry, Jan Dlugosz University of Częstochowa, Częstochowa, Poland

DOI:

https://doi.org/10.15330/pcss.27.3.542-548

Keywords:

intermetallics, crystal structure, electronic structure, chemical bond

Abstract

The new quaternary distannides, Tb_0.87Na_0.13Zn_0.37Sn₂ and Tb_0.85Mg_0.15Zn_0,40Sn₂, crystallizes in the orthorhombic CeNiSi₂ structure type with space group Cmcm and Pearson symbol oS16. All atoms occupied four independent 4c Wyckoff sites (m2m site symmetry). Two are fully occupied by Sn atoms, and one by a statistical mixture of Tb/Na or Tb/Mg atoms, and the fourth 4c site is partially occupied by Zn atoms. Electronic structure calculations were used for the elucidation of the reasons for and the ability of mutual substitution of Tb by Mg or Na atoms. Calculations of the electronic structure were used to elucidate the causes and ability of the interchange of Tb by Mg or Na atoms. Minima of the electron localization function were observed around Tb/Na/Mg atoms, and maxima were observed near Sn atoms. Replacing Tb with Na or Mg does not lead to significant changes in the electron localization function.

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