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

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

Electron density distribution in a single crystal of Mg_1-xB₂ [x=0.045(5)]

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

Research output: Contribution to journal › Article › peer-review

Abstract

The electron density distribution in Mg_1-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(p_z) 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 language	English
Article number	092507
Pages (from-to)	925071-925074
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	65
Issue number	9
Publication status	Published - 2002 Mar 1
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Cite this

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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.",

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T1 - Electron density distribution in a single crystal of Mg1-xB2 [x=0.045(5)]

AU - Mori, H.

AU - Lee, S.

AU - Yamamoto, A.

AU - Tajima, S.

AU - Sato, S.

PY - 2002/3/1

Y1 - 2002/3/1

N2 - 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.

AB - 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.

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Electron density distribution in a single crystal of Mg_1-xB₂ [x=0.045(5)]

Abstract

ASJC Scopus subject areas

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