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New ternary boride MgNiB4: structural and hydriding properties.

Nazar Pavlyuk1, Alina Bondaruk2, Anatoliy Zelinski1

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Summary

Magnesium nickel tetraboride (MgNiB4) has a crystal structure related to AlB2, featuring unique boron atom arrangements. This study reveals its structure and potential for hydrogen storage.

Keywords:
crystal structureelectronic structurehydrideshydrogen absorptionintermetallicsorthrhombic ternary boride

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Materials science

Background:

  • Magnesium nickel tetraboride (MgNiB4) belongs to the AlB2 structural family.
  • The AlB2 family is characterized by the formation of boron (B) atom 63-nets.
  • Understanding the crystal structure of novel borides is crucial for exploring their properties.

Purpose of the Study:

  • To determine and refine the crystal structure of magnesium nickel tetraboride (MgNiB4).
  • To investigate the structural relationship of MgNiB4 with other AlB2-type compounds.
  • To explore the electronic structure and hydrogen absorption properties of MgNiB4.

Main Methods:

  • Single-crystal X-ray diffraction for crystal structure determination and refinement.
  • Electronic structure calculations using the tight-binding linear muffin-tin orbital atomic spheres approximation (TB-LMTO-ASA) method.
  • Hydrogen absorption capacity testing.

Main Results:

  • The crystal structure of MgNiB4 was solved in the Pbam space group, with lattice parameters a = 5.8791(2), b = 11.2982(5), and c = 3.2771(1) Å.
  • MgNiB4 is isostructural with YCrB4 and features rearranged 63-nets forming five- and seven-membered boron rings.
  • Electronic structure calculations confirmed strong covalent B-B interactions, and the alloy achieved a maximum hydrogen absorption of 3.75 wt% H2.

Conclusions:

  • MgNiB4 exhibits a unique crystal structure within the AlB2 structural family, characterized by specific boron network arrangements.
  • The strong covalent B-B bonding influences the material's properties.
  • MgNiB4 demonstrates potential as a hydrogen storage material.