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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Dataset of prototype structures adopted by intermetallic compounds with AB stacking.

Balaranjan Selvaratnam1, Emil I Jaffal1, Danila Shiryaev1

  • 1Department of Chemistry, Hunter College, City University of New York, NY 10065, USA.

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|October 27, 2025
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Summary

This study visualizes intermetallic compound structures using n-capped n-gonal prisms. It identified 645 unique structures with these motifs, aiding solid-state chemistry understanding.

Keywords:
Capped-prismsCrystal structureCrystal structure visualizationIntermetallicsMaterial informatics

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Materials science

Background:

  • Visualizing crystal structures is crucial for understanding material evolution.
  • Polyhedral models are effective for representing 3D material structures.

Purpose of the Study:

  • To utilize n-capped n-gonal prism models (n=3-7) for visualizing intermetallic compounds with AB stacking.
  • To identify and analyze unique structural prototypes based on these polyhedral motifs.

Main Methods:

  • Analysis of experimental data from Pearson's Crystal Data.
  • Identification of 645 unique prototype structures containing n-capped n-gonal prisms.
  • Utilizing an in-house Python program for automated analysis and plotting.

Main Results:

  • Successfully identified 645 unique prototype structures featuring n-capped n-gonal prisms.
  • Developed a method to plot these structural motifs on a plane perpendicular to the layering axis.
  • Demonstrated the utility of the Python program for structural analysis.

Conclusions:

  • N-capped n-gonal prisms are valuable motifs for visualizing intermetallic compounds with AB stacking.
  • The developed computational approach facilitates the identification and visualization of complex crystal structures.
  • This work contributes to a deeper understanding of structure-property relationships in solid-state materials.