title: 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 D2h(17)–Cmcm of the orthorhombic system with four formula units in a cell of dimensions a = 3.7500(8) Å, b = 12.110(2) Å, and c = 9.180(2) Å. 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 Sc(3+)U(3+)(S(2–))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.
authors.affiliation: Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States.
authors.forename: Jai
authors.initials: J
authors.lastname: Prakash
authors.forename: Adel
authors.initials: A
authors.lastname: Mesbah
authors.forename: Matthew D
authors.initials: MD
authors.lastname: Ward
authors.forename: Sébastien
authors.initials: S
authors.lastname: Lebègue
authors.forename: Christos D
authors.initials: CD
authors.lastname: Malliakas
authors.forename: Minseong
authors.initials: M
authors.lastname: Lee
authors.forename: Eun Sang
authors.initials: ES
authors.lastname: Choi
authors.forename: James A
authors.initials: JA
authors.lastname: Ibers