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Solving the "Coloring Problem" in InPd3-xAgx (x = 0-0.7) by Phase Diagrams Modeling and Diffraction Experiments.

Nilanjan Roy1,2, Sandip K Kuila1, Jin Li2

  • 1Department of Chemistry, IIT Kharagpur, Kharagpur, WB 721302, India.

Inorganic Chemistry
|November 21, 2025
PubMed
Summary
This summary is machine-generated.

This study synthesized InPd3-xAgx alloys, finding silver (Ag) substitutes palladium (Pd) in the TiAl3-type structure up to x=0.7. Advanced diffraction and modeling resolved structural challenges for these indium-palladium-silver materials.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Crystallography

Background:

  • The InPd3-xAgx system presents structural characterization challenges due to similar X-ray scattering factors of Indium (In), Palladium (Pd), and Silver (Ag).
  • Nearly identical neutron scattering lengths of Pd and Ag complicate differentiation in diffraction studies, termed the 'coloring problem'.

Purpose of the Study:

  • To synthesize and characterize InPd3-xAgx (x = 0-1) alloy compositions.
  • To overcome the 'coloring problem' hindering accurate structural determination.
  • To elucidate the site preference of Ag substitution in the InPd3 structure.

Main Methods:

  • Conventional high-temperature synthesis.
  • Powder X-ray diffraction (XRD) and neutron diffraction.
  • Calculation of Phase Diagrams (CALPHAD) modeling.
  • Charge population analysis and electronic structure calculations.

Main Results:

  • InPd3-xAgx adopts the TiAl3-type structure up to x = 0.7, with Ag selectively substituting the 2b Wyckoff site of Pd.
  • Elemental Ag segregation occurs for x > 0.7.
  • Unlike the InPd3-xCux system, Ag substitution does not lead to an ordered VRh2Sn-type structure.

Conclusions:

  • The study successfully characterized the InPd3-xAgx system using a combined diffraction and CALPHAD approach.
  • Ag exhibits a specific site preference in the TiAl3-type structure, distinct from Cu substitution.
  • Electronic structure and bonding analyses explain the observed site preference and substitution limits.