Abstract
The X-ray structure factors for crystalline beryllium measured by Brown [Phil. Mag. (1972). 26, 1377] have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the three harmonics, P35(cos θ) sin 3ϕ, P6(cos θ) and P37(cos θ) sin 3ϕ, provide a least-squares fit to the data with Rw = 0.0081. The superposition of these density functions describes a bonding charge density between Be atoms along the c axis through the tetrahedral vacancy. The results reported here are in qualitative agreement with a recent pseudo-potential calculation of metallic beryllium. The final residuals in the analysis are largest at high sin θ/λ values. This suggests that core charge deformation is present and /or anharmonic motion of the nuclei is appreciable.
Published Version
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