Electron-Deficient and Polycenter Bonds in the High-Pressure γB28 Phase of Boron

Swastik Mondal, Sander van Smaalen, Andreas Schönleber, Yaroslav Filinchuk, Dmitry Chernyshov, Sergey I. Simak, Arkady S. Mikhaylushkin, Igor A. Abrikosov, Evgeniya Zarechnaya, Leonid Dubrovinsky, and Natalia Dubrovinskaia
Phys. Rev. Lett. 106, 215502 – Published 25 May 2011
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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 B12 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 B2 dumbbell explains the observed charge separation in this high-pressure high-temperature polymorph of boron.

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  • Received 29 November 2010

DOI:https://doi.org/10.1103/PhysRevLett.106.215502

© 2011 American Physical Society

Authors & Affiliations

Swastik Mondal1, Sander van Smaalen1,*, Andreas Schönleber1, Yaroslav Filinchuk2,†, Dmitry Chernyshov2, Sergey I. Simak3, Arkady S. Mikhaylushkin3, Igor A. Abrikosov3, Evgeniya Zarechnaya4, Leonid Dubrovinsky4, and Natalia Dubrovinskaia1

  • 1Laboratory of Crystallography, University of Bayreuth, 95440 Bayreuth, Germany‡
  • 2Swiss-Norwegian Beam Line, ESRF, 38043 Grenoble, France
  • 3Theory and Modeling Division, IFM, Linköping University, 581 33 Linköping, Sweden
  • 4Bayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth, Germany

  • *smash@uni-bayreuth.de
  • Present address: Institute of Condensed Matter and NanoScience, University of Louvain, 1348 Louvain-la-Neuve, Belgium.
  • http://www.crystal.uni-bayreuth.de

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Issue

Vol. 106, Iss. 21 — 27 May 2011

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