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New Nickel Gallium Boride, B14Ga3Ni27: Synthesis and Crystal Structure

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journal contribution
posted on 02.05.2011, 00:00 authored by Monique Tillard, Claude Belin
Crystals of the new compound B14Ga3Ni27 were successfully prepared by arc melting of the elements. B14Ga3Ni27 crystallizes as a novel structure type in the monoclinic space group P21/m with unit cell parameters a = 8.6859(4) Å, b = 10.7477(4) Å, c = 8.8425(3) Å, β = 90.707(4)°, and Z = 2. Its structure was solved from single crystal data and refined to R1(F) = 0.0225. The unit cell of B14Ga3Ni27 contains boron dumbbells and isolated gallium atoms embedded in a nickel 3D-framework. Its electronic structure, calculated by DFT methods, indicates metallic properties.