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Superstructure formation in SrBa8[BN2]6 and EuBa8[BN2]6.

Stefan Seidel1, Tobias Dierkes2, Thomas Jüstel2

  • 1Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, D-48149 Münster, Germany. pottgen@uni-muenster.de.

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|July 12, 2016
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Summary

New nitridoborate compounds SrBa8[BN2]6 and EuBa8[BN2]6 were synthesized and characterized. These materials exhibit a novel superstructure, revealing ordered vacancies and cations, impacting the [BN2](3-) unit coordination.

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Area of Science:

  • Solid-state chemistry
  • Materials science
  • Crystallography

Background:

  • Nitridoborates are an emerging class of inorganic compounds with potential applications.
  • Understanding their crystal structures is key to predicting and tuning their properties.

Purpose of the Study:

  • To synthesize and characterize new nitridoborate compounds.
  • To elucidate the crystal structure and bonding of SrBa8[BN2]6 and EuBa8[BN2]6.
  • To investigate the relationship between this new structure and known related structures.

Main Methods:

  • Synthesis of X-ray pure SrBa8[BN2]6 and EuBa8[BN2]6 samples.
  • Single crystal X-ray diffraction for structural refinement of SrBa8[BN2]6.
  • Powder X-ray diffraction for characterization of EuBa8[BN2]6.
  • Vibrational spectroscopy (FTIR/Raman) and solid-state Nuclear Magnetic Resonance (NMR) for structural and bonding analysis.

Main Results:

  • Successful synthesis of SrBa8[BN2]6 and EuBa8[BN2]6.
  • Determination of a new 2 × 2 × 2 superstructure variant of the LiCa4[BN2]3 type for both compounds.
  • Refinement of the SrBa8[BN2]6 structure (Fd3[combining macron]m, a = 1595.1(1) pm) and determination of the lattice parameter for EuBa8[BN2]6 (a = 1595.00(9) pm).
  • Evidence of Sr(2+)/vacancy ordering leading to asymmetric coordination of the [BN2](3-) units.
  • Spectroscopic data confirmed discrete linear [BN2](3-) units and single crystallographic sites for boron.

Conclusions:

  • SrBa8[BN2]6 and EuBa8[BN2]6 represent a new structural type within nitridoborates.
  • The observed ordering of cations and vacancies significantly influences the local environment of the [BN2](3-) anions.
  • The findings provide a foundation for exploring related nitridoborate materials with tailored properties.