Ag 5 U(PS 4 ) 3: A Transition-Metal Actinide Phosphochalcogenide

Adel Mesbah, Jai Prakash, Sébastien Lebègue, Jessica C. Beard, Christos D. Malliakas, James A. Ibers*

*Corresponding author for this work

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Abstract

The structure of Ag 5 U(PS 4 ) 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. Ag 5 U(PS 4 ) 3 crystallizes in a remarkable new structure type in space group P3 2 21 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 Ag 2 S 6 species. The overall structure consists of U polyhedra connected to each other via PS 4 tetrahedra through edge-sharing in a zigzag fashion along the c axis to form infinite layers. PS 4 groups and the Ag atoms pack these layers. From density functional theory calculations, the total density of states of Ag 5 U(PS 4 ) 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.

Original languageEnglish (US)
Pages (from-to)535-539
Number of pages5
JournalInorganic chemistry
Volume58
Issue number1
DOIs
StatePublished - Jan 7 2019

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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