title: New Ground-State Crystal Structure of Elemental Boron.
abstract: Elemental boron exhibits many polymorphs in nature based mostly on an icosahedral shell motif, involving stabilization of 13 strong multicenter intraicosahedral bonds. It is commonly accepted that the most thermodynamic stable structure of elemental boron at atmospheric pressure is the β rhombohedral boron (β-B). Surprisingly, using high-resolution transmission electron microscopy, we found that pure boron powder contains grains of two different types, the previously identified β-B containing a number of randomly spaced twins and what appears to be a fully transformed twinlike structure. This fully transformed structure, denoted here as τ-B, is based on the Cmcm orthorhombic space group. Quantum mechanics predicts that the newly identified τ-B structure is 13.8  meV/B more stable than β-B. The τ-B structure allows 6% more charge transfer from B_{57} units to nearby B_{12} units, making the net charge 6% closer to the ideal expected from Wade's rules. Thus, we predict the τ-B structure to be the ground state structure for elemental boron at atmospheric pressure.
authors: Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.
authors: Qi
authors: Q
authors: An
authors: Department of Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland 21210, USA.
authors: K Madhav
authors: KM
authors: Reddy
authors: Department of Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland 21210, USA.
authors: Kelvin Y
authors: KY
authors: Xie
authors: Department of Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland 21210, USA.
authors: Kevin J
authors: KJ
authors: Hemker
authors: Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.
authors: William A
authors: WA
authors: Goddard