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The Smaller the Better Hosting Trivalent Rare-Earth Guests in Cu-P Clathrate Cages

Abstract : The most striking difference between the trivalent rare-earth cations and their alkali and alkaline-earth peers is the presence of localized 4f electrons. Placing trivalent rare-earth cations inside fullerene molecules or in between blocks of intermetallics has given rise to a plethora of fascinating properties and materials. A long-sought-after yet undiscovered material is a semiconducting compound with rare-earth cations situated inside the oversized polyhedral cages of a three-dimensional framework. In this work, we present a synthesis of unconventional clathrates, Ba8-xRxCu16P30, with the smallest pentagonal dodecahedral cages encapsulating La3+ and Ce3+. Their composition and crystal structure were unambiguously determined by a combination of synchrotron powder diffraction, time-of-flight neutron powder diffraction, scanning transmission electron microscopy, and electron energy-loss spectroscopy. Our quantum-mechanical calculations and experimental characterizations show that the incorporation of the rare-earth cations significantly enhances hole mobility and reduces hole concentration, resulting in a drastic (700%) increase in the thermoelectric performance.
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Submitted on : Friday, July 5, 2019 - 9:52:17 AM
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Jian Wang, Yuping He, Natalia E. Mordvinova, Oleg I. Lebedev, Kirill Kovnir. The Smaller the Better Hosting Trivalent Rare-Earth Guests in Cu-P Clathrate Cages. Chem, Cell Press, 2018, 4 (6), pp.1465-1475. ⟨10.1016/j.chempr.2018.04.001⟩. ⟨hal-02174390⟩



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