Abstract
Single crystals of aluminum diboride (space group P6/ mmm, No. 191) a=3.0050(1) Å, c=3.2537 (8) Å; Z=1) were prepared by the aluminum flux method. Crystal structure refinement shows defects at the aluminum site and resulted in composition Al 0.894(9)B 2≈Al 0.9B 2. The defect structure model is confirmed by the measured mass density ρ exp=2.9(1) g/cm 3 in comparison with a calculated value ρ x =3.17 g/cm 3 for full occupancy of the aluminum position. The results of 11B NMR measurements support the defect model and are in agreement with the structure obtained by X-ray diffraction methods. Electrical resistivity measured on a single crystal parallel to its hexagonal basal plane with ρ(300 K)− ρ(2 K)=2.35 μΩ cm shows temperature dependence like a typical metal. Charge is dominantly carried by holes (Hall-coefficient R=+2×10 −11 m/C). Respective, p-type conductivity is confirmed by theoretical calculations. Chemical bonding in aluminum diboride is discussed using the electron localization function.
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