Experimental evidence of orbital order in α-B12 and γ-B28 polymorphs of elemental boron

Swastik Mondal, Sander van Smaalen, Gleb Parakhonskiy, Siriyara Jagannatha Prathapa, Leila Noohinejad, Elena Bykova, Natalia Dubrovinskaia, Dmitry Chernyshov, and Leonid Dubrovinsky
Phys. Rev. B 88, 024118 – Published 29 July 2013

Abstract

The electron density of the α form of boron has been obtained by multipole refinement against high-resolution, single-crystal x-ray diffraction data measured on a high-quality single crystal at a temperature of 100 K. Topological properties of this density have been used to show that all chemical bonds between B12 clusters in α-B12 are formed due to one orbital on each boron atom that is oriented perpendicular to the surface of the cluster. It is shown that the same orbital order on B12 clusters persists in both α-B12 and γ-B28 polymorphs and in several dodecaboranes, despite the fact that in every case the B12 clusters participate in entirely different kinds of exocluster bonds. It is likely that the same orbital order of B12 clusters can explain bonding in other boron polymorphs and boron-rich solids.

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  • Received 3 September 2012

DOI:https://doi.org/10.1103/PhysRevB.88.024118

©2013 American Physical Society

Authors & Affiliations

Swastik Mondal, Sander van Smaalen*, Gleb Parakhonskiy, Siriyara Jagannatha Prathapa, Leila Noohinejad, Elena Bykova, and Natalia Dubrovinskaia

  • Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth, Germany

Dmitry Chernyshov

  • Swiss-Norwegian Beam Line, ESRF, 38043 Grenoble, France

Leonid Dubrovinsky

  • Bayerisches Geoinstitut, University of Bayreuth, D-95440 Bayreuth, Germany

  • *smash@uni-bayreuth.de

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Issue

Vol. 88, Iss. 2 — 1 July 2013

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