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Novel refractory phase, Ta7Si2(Si(x)B(1-x))2.

V Romaka1, V Fosodeder, P F Rogl

  • 1Institute of Physical Chemistry, University of Vienna , Währingerstrasse 42, A-1090 Wien, Austria.

Inorganic Chemistry
|September 21, 2013
PubMed
Summary
This summary is machine-generated.

This study reveals the crystal structure of a new silicon boride, Ta7Si2(Si(x)B(1-x))2, using X-ray diffraction. DFT calculations confirm its covalent-ionic nature and high hardness, indicating metallic behavior.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Crystallography

Background:

  • Refractory borides are crucial for high-temperature applications.
  • Understanding the structure-property relationships in novel silicides and borides is essential for developing advanced materials.

Purpose of the Study:

  • To elucidate the crystal structure of the new refractory silicon boride Ta7Si2(Si(x)B(1-x))2.
  • To investigate the bonding characteristics and physical properties of this compound.

Main Methods:

  • X-ray single crystal (XSC) and powder diffraction (XPD) were employed for structural determination.
  • Density Functional Theory (DFT) calculations were performed to analyze electronic structure and bonding.
  • Vickers hardness (HV) and Sommerfeld constant (γ) were measured/calculated to assess material properties.

Main Results:

  • The crystal structure of tetragonal Ta7Si2(Si(x)B(1-x))2 (space group P4/mbm) was determined, showing a unique arrangement of metal prisms and antiprisms.
  • DFT calculations revealed strong B(Si)-B(Si) and Si-Si bonding, classifying the compound as covalent-ionic.
  • A high hardness value of 1750 HV and a Sommerfeld constant of 7.58 mJ/mol K(2) were reported, suggesting a combination of hardness and metallic behavior.

Conclusions:

  • Ta7Si2(Si(x)B(1-x))2 exhibits a complex crystal structure with distinct coordination polyhedra around nonmetal atoms.
  • The compound possesses a blend of covalent-ionic bonding and metallic characteristics, contributing to its high hardness and electrical properties.