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

Research output: Contribution to journalArticle

2 Citations (Scopus)

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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Actinoid Series Elements
Transition metals
transition metals
Atoms
atoms
Magnetic moments
magnetic moments
hexagonal cells
Spin polarization
polyhedrons
tetrahedrons
Density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Mesbah, Adel ; Prakash, Jai ; Lebègue, Sébastien ; Beard, Jessica C. ; Malliakas, Christos D. ; Ibers, James A. / Ag 5 U(PS 4 ) 3 : A Transition-Metal Actinide Phosphochalcogenide. In: Inorganic chemistry. 2019 ; Vol. 58, No. 1. pp. 535-539.
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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) {\AA}, c = 17.1834(4) {\AA}, 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.",
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Ag 5 U(PS 4 ) 3 : A Transition-Metal Actinide Phosphochalcogenide. / Mesbah, Adel; Prakash, Jai; Lebègue, Sébastien; Beard, Jessica C.; Malliakas, Christos D.; Ibers, James A.

In: Inorganic chemistry, Vol. 58, No. 1, 07.01.2019, p. 535-539.

Research output: Contribution to journalArticle

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T1 - Ag 5 U(PS 4 ) 3

T2 - A Transition-Metal Actinide Phosphochalcogenide

AU - Mesbah, Adel

AU - Prakash, Jai

AU - Lebègue, Sébastien

AU - Beard, Jessica C.

AU - Malliakas, Christos D.

AU - Ibers, James A.

PY - 2019/1/7

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N2 - 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.

AB - 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.

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