Synthesis,crystal structure,and physical properties of a new boride Ga2Ni21B20 with a modified Zn2Ni21B20-type structure |
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Affiliation: | 1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, PR China;2. National Key Laboratory of Science and Technology on Materials Under Shock and Impact, Beijing 100081, PR China;3. Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, PR China |
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Abstract: | A ternary boride Ga2Ni21B20, with modified Zn2Ni21B20-type structure (space group I4/mmm, and lattice parameters a = 7.2164(1) Å, c = 14.2715(4) Å), was synthesized from the constituent elements. Single crystal diffraction data reveal Ni at 8f site splitting into 16m position with nearly half occupancy. In this structure, [Ni6B20] cages share ligand boron atoms with [Ga2B4Ni9] hexa-capped square prisms, forming two dimensional layers. Layers are interconnected via Ga−Ni interactions and build up a three-dimensional framework. Quasi-two-dimensional infinite planar nets formed by intercrossed Ni atoms are embedded. Ga2Ni21B20 is a metallic Pauli paramagnet, in agreement with electronic structure calculations, resulting in 8.2 states eV−1 f.u−1 at the Fermi level. |
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Keywords: | Borides Crystal structure X-ray diffraction Boron cages Electronic structure |
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