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Zogał, O. J.
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article
Crystal structure, electric field gradient, and electronic charge densities in ReB<inf>2</inf>: A single crystal x-ray, B<sup>11</sup> nuclear magnetic resonance, and first-principles study
Abstract
<p>We have grown a single crystal of ReB<sub>2</sub> and refined its crystal structure. Our structural studies confirmed the hexagonal structure (space group P 6<sub>3</sub> /mmc) with lattice parameters a=2.8982 (1) Å and c=7.4723 (3) Å. We also report the observation of first order satellites in the B <sup>11</sup> nuclear magnetic resonance, which indicated the presence of a nonzero quadrupole coupling frequency, ν<sub>Q</sub> =276±3 kHz, and an asymmetry parameter η=0 at the boron atom sites. These values are in excellent agreement with electric-field-gradient (EFG) tensor calculations based on first principles. These calculations showed that the principal axis of the most negative EFG-tensor component, V<sub>ZZ</sub>, is parallel to the c -axis of the crystal. This behavior is in agreement with the observed excess of B p<sub>z</sub> charge (c direction) over the p<sub>x</sub> and p<sub>y</sub> charges and is related to stronger metal-boron bonds compared to previously studied YB<sub>12</sub> and LaB<sub>6</sub>, where the B-B bonds are stronger. Finally, the bonding properties of ReB<sub>2</sub> are discussed in terms of densities of states, valence-electron densities, and partial charges. © 2009 American Institute of Physics.</p>