Mesbah, Adel and Jai, Prakash and Lebègue, Sébastien and Beard, Jessica C and Malliakas, Christos D and Ibers, James A
(2018)
Ag5U(PS4)3: A Transition-Metal Actinide Phosphochalcogenide.
Inorganic Chemistry.
ISSN 0020-1669
(In Press)
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Abstract
The structure of Ag5U(PS4)3 is unique, as in the literature there are no other structures of the type MAnPQ (M = transition metal, An = actinide, Q = S, Se, or Te). The compound has been synthesized at 1123 K by standard solid-state methods, and its single-crystal X-ray structure has been determined at 100(2) K. Ag5U(PS4)3 crystallizes in a remarkable new structure type in space group P3221 of the trigonal system with three formula units in a hexagonal cell of dimensions a = b = 9.6635(2) Å, c = 17.1834(4) Å, and γ = 120°. In the structure, each U atom is coordinated to eight S atoms in a bicapped trigonal prismatic manner. Each P atom is tetrahedrally coordinated to four S atoms. Two of the three unique Ag atoms are connected to four S atoms in a distorted tetrahedral manner, whereas the third unique Ag atom forms an Ag2S6 species. The overall structure consists of U polyhedra connected to each other via PS4 tetrahedra through edge-sharing in a zigzag fashion along the c axis to form infinite layers. PS4 groups and the Ag atoms pack these layers. From density functional theory calculations, the total density of states of Ag5U(PS4)3 is asymmetric with respect to spin and has finite spin polarization in the crystal cell: the magnetic moments of two of the U atoms are parallel, whereas the magnetic moment of the third U atom is antiparallel.
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