Crystal and electronic structure of Ni3Bi2S2 (parkerite) |
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| Authors: | Baranov A. I. Olenev A. V. Popovkin B. A. |
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| Affiliation: | (1) Material Science Department, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899 Moscow, Russian Federation;(2) Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899 Moscow, Russian Federation |
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| Abstract: | The crystal structure of parkerite, Ni3Bi2S2, was studied by single-crystal X-ray diffraction analysis and refined. The single crystal was prepared by the method of chemical transport reactions. The electronic structure of Ni3Bi2S2 was calculated by the extended Hückel and DFT--LMTO--ASA methods. Substantial delocalization of electrons in the vicinity of the Fermi level and the presence of the strong Ni--S and Ni--Bi bonds were revealed. The Ni--Ni bonds are weak, which is in agreement with the X-ray diffraction data. |
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| Keywords: | nickel bismuth sulfides heterometallic bonds crystal structure electronic structure quantum-chemical calculations |
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