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Electron-deficient and polycenter bonds in the high-pressure γ-B28 phase of boron
Swastik Mondal1, Sander van Smaalen, Andreas Schönleber
1Laboratory of Crystallography, University of Bayreuth, 95440 Bayreuth, Germany.
Abstract:
The peculiar bonding situation in γ boron is characterized on the basis of an experimental electron-density distribution which is obtained by multipole refinement against low-temperature single-crystal x-ray diffraction data. A topological analysis of the electron-density distribution reveals one-electron-two-center bonds connecting neighboring icosahedral B(12) clusters. A unique polar-covalent two-electron-three-center bond between a pair of atoms of an icosahedral cluster and one atom of the interstitial B(12) dumbbell explains the observed charge separation in this high-pressure high-temperature polymorph of boron.
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