Electron density distribution in a single crystal of Mg1-xB2 [x=0.045(5)]

H. Mori, S. Lee, A. Yamamoto, S. Tajima, S. Sato

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

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 (x∼0.04) 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 sp2 orbitals of the boron atom. Further, the difference Fourier maps clearly reveal the Bσ(sp2) covalent bonds within the B plane and Bπ(pz) orbitals perpendicular to the B plane. Both σ and π 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.

Original languageEnglish
Article number092507
Pages (from-to)925071-925074
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number9
Publication statusPublished - 2002 Mar 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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