Ni5.73InSe2 – a Metal-Rich Selenide Based on the Cu3Au-Type 2D Heterometallic Framework: Synthesis, Structure, and Bondingстатья
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Дата последнего поиска статьи во внешних источниках: 22 февраля 2016 г.
Аннотация:A new metal-rich nickel-indium selenide, Ni5.73InSe2 , was synthesized by annealing
a mixture of the elements with the 6:1:2 ratio, respectively, at 650oC for 7 days with
subsequent cooling to room temperature. Its crystal structure was determined from
single-crystal diffraction data, with the composition confirmed by the EDS. The
compound crystallizes in the tetragonal system (I4/mmm,
a = 3.6797(5) Å, c = 18.845(4) Å, Z = 2) and is isotypic with the Ni7-xMQ2 phases
(M=Si, Ge, Sn, Sb; Q=S, Se, Te). Its main structural units are indium-centered [Ni12In]
cuboctahedra of the Cu3Au type, and [Ni4-xSe2] blocks of the Cu2Sb type, alternating
along the c axis. Electronic structure calculations on the DFT/FP-LAPW level predict
metallic properties and indicate a temperature-independent paramagnetic behavior for
the new compound, which is supported by the experimental measurements. The ELI-D
topological analysis shows the multi-centered nature of the bonding in both nickelindium
and nickel-selenium fragments. Ni5.73InSe2 represents the first example of
quasi-2D mixed nickel - group 13 metal chalcogenide featuring [Ni12M] cuboctahedra
of the Cu3Au type.