Abstract
The vibrational properties of the high-pressure, high-temperature phases of hexagonal Re${}_{2}$N rhenium nitride and Re${}_{2}$C rhenium carbide are reported from micro-Raman spectroscopy at ambient and high pressure and from theoretical calculations based on density functional theory. These data confirm the structural model of Re${}_{2}$N proposed recently. The ambiguity of the location of the carbon position in Re${}_{2}$C is resolved. We show that the structures of Re${}_{2}$N and Re${}_{2}$C are isotypic, with the N and C atoms occupying the same trigonal prismatic voids in the hexagonal stacking of Re atoms. The effect of pressure on vibrational properties is investigated, and mode Gr\"uneisen parameters of the Raman-active modes are found to be between 1.1 and 1.6 for both Re${}_{2}$N and Re${}_{2}$C.
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