Abstract
AbstractFor Abstract see ChemInform Abstract in Full Text.
Highlights
The single-crystal X-ray structure, magnetic susceptibility, and ab initio calculations are reported for this unprecedented Be geometry
Single crystals of CeBe13 were prepared by placing Ce, Be, and Al in the atomic ratio of 1:14:32 into an outgassed BeO crucible and by heating the mixture to 1200 °C under flowing helium
Excess Al was dissolved in NaOH solution, revealing CeBe13 single crystals with natural [100] faces
Summary
The single-crystal X-ray structure, magnetic susceptibility, and ab initio calculations are reported for this unprecedented Be geometry. The electronic structure and bonding in CeBe13 was studied via Gaussian 98 using ab initio-restricted Hartree-Fock single-point calculations. The 13 and 14au MOs have 18-30% f orbital Ce character (Figure 3).
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