Journal
PHYSICAL REVIEW B
Volume 65, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.65.092507
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The electron density distribution in Mg1-xB2 has been obtained by the precise x-ray structure analysis on high-quality single crystals. A slight deficiency (xsimilar to0.04) of Mg has been observed. The obtained sectional Fourier map in the B plane shows the triangle-shaped electron distribution extended along the B-B bonds, which indicates the typical sp(2) orbitals of the boron atom. Further, the difference Fourier maps clearly reveal the Bsigma(sp(2)) covalent bonds within the B plane and Bpi(p(z)) orbitals perpendicular to the B plane. Both sigma and pi bonds construct the two-dimensional honeycomb network of the B atoms along the (001) plane. In contrast, there is no covalency between the B and Mg atoms, indicating the ionic bonds between B and Mg layers.
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