Pd17In4Se4, a Metal-Rich Palladium-Indium Selenide with an Open-Framework Structureстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 6 февраля 2014 г.
Аннотация:A new metal-rich palladium-indium selenide, Pd17In4Se4, was synthesized in the shape of needle-like crystals by annealing a mixture of the elements with the 7:2:1 ratio, respectively, at 750oC for 7 to 10 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 a new structure type (tetragonal, I4/m,
a = 14.3104(7) Å, c = 3.9641(4) Å, Z = 2). Its main structural units are indium-centered [Pd12In] cuboctahedra of the Cu3Au type. The key feature, differentiating the structure of Pd17In4Se4 from any known compound based on the Pd-In intermetallic motif, is the terminal role of selenium atoms that results in the formation of 1D channels along the c axis. Electronic structure calculations on the DFT/FP-LAPW level predict metallic properties and Pauli-like paramagnet behavior for the new compound. The ELF topological analysis reveals the key role of selenium lone pairs in the formation of the channels in the structure and shows the multi-centered nature of the bonding in the [Pd12In] fragments.