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Structure variations within RSi2 and R2TSi3 silicides. Part I. Structure overview.

M Nentwich1, M Zschornak1, M Sonntag1

  • 1Institute for Experimental Physics, Technical University Bergakademie Freiberg, 09596 Freiberg, Germany.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|August 25, 2020
PubMed
Summary
This summary is machine-generated.

This study summarizes structural data for RSi2 and R2TSi3 compounds, identifies missing R2TSi3 candidates using density functional theory, and proposes a new tetragonal structure.

Keywords:
DFTlanthanideordering phenomenasilicidestructure prediction

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Area of Science:

  • Solid State Chemistry
  • Materials Science
  • Crystallography

Background:

  • RSi2 and R2TSi3 compounds exhibit diverse crystal structures.
  • Understanding structure-property relationships is crucial for materials design.

Purpose of the Study:

  • To compile and analyze structural parameters of RSi2 and R2TSi3 compounds.
  • To investigate missing R2TSi3 compounds and predict new synthetic targets.
  • To explore structure type relationships and correlations.

Main Methods:

  • Compilation and tabulation of crystallographic data (composition, lattice parameters, structure type).
  • Application of group-subgroup schemes (Bärnighausen diagrams) to show relationships.
  • Density functional theory (DFT) calculations to predict missing compounds.

Main Results:

  • Structural parameters for RSi2 and R2TSi3 compounds are systematically summarized.
  • DFT identified promising candidates for previously unreported R2TSi3 compounds.
  • A correlation between orthorhombic AlB2-like lattices and R/T valency was found.
  • A novel tetragonal structure with ordered Si/T sites is proposed.

Conclusions:

  • The study provides a comprehensive structural overview of RSi2 and R2TSi3 compounds.
  • DFT is effective in predicting novel materials with potential for synthesis.
  • Valency plays a key role in the formation of specific crystal structures.