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Synthesis, Crystal Structure, Resistivity, Magnetic, and Theoretical Study of ScUS3

Abstract : Single crystals of ScUS3 were synthesized in high yield in a single step at 1173 K. ScUS3 crystallizes in the FeUS3 structure type in the space group D(2h)(17)Cmcm of the orthorhombic system with four formula units in a cell of dimensions a = 3.7500(8) angstrom, b = 12.110(2) angstrom, and c = 9.180(2) angstrom. Its structure consists of edge- and corner-sharing ScS6 octahedra that form two-dimensional layers. U atoms between layers are connected to eight S atoms in a bicapped trigonal-prismatic fashion. ScUS3 can be easily charge-balanced as Sc3+U3+(S2-)(3) as there are no S-S single bonds present in the crystal structure. High temperature-dependent resistivity measurements on a single crystal of ScUS3 show semiconducting behavior with an activation energy of 0.09(1) eV. A magnetic study on powdered single crystals of ScUS3 reveals an antiferromagnetic transition at 198 K followed by a ferromagnetic transition at 75 K. The weak ferromagnetic behavior at low temperature may originate from canted antiferromagnetic spins. A density functional theory (DFT) calculation predicts ScUS3 to be ferromagnetic and either a very poor metal or a semiconductor with a very small gap.
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Jai Prakash, Adel Mesbah, Matthew D. Ward, Sébastien Lebègue, Christos D. Malliakas, et al.. Synthesis, Crystal Structure, Resistivity, Magnetic, and Theoretical Study of ScUS3. Inorganic Chemistry, American Chemical Society, 2015, 54 (4), pp.1684-1689. ⟨10.1021/ic502656u⟩. ⟨hal-01521894⟩



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