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Journal Articles Inorganic Chemistry Year : 2015

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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Cristallography
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Dates and versions

hal-01521894 , version 1 (12-05-2017)

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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, 2015, 54 (4), pp.1684-1689. ⟨10.1021/ic502656u⟩. ⟨hal-01521894⟩
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