Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12

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

Research output: Contribution to journalArticle

Abstract

Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.

Original languageEnglish (US)
Pages (from-to)30-35
Number of pages6
JournalJournal of Solid State Chemistry
Volume268
DOIs
StatePublished - Dec 1 2018

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Crystal structure
Spectroscopy
polyhedrons
Atoms
crystal structure
synthesis
spectroscopy
atoms
optical measurement
Energy gap
Single crystals
disorders
chemistry
Semiconductor materials
solid state
single crystals

Keywords

  • Band gap
  • Crystal structures
  • Modulation
  • Optical measurement
  • Syntheses

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Mesbah, Adel ; Prakash, Jai ; Beard, Jessica C. ; Malliakas, Christos D. ; Lebègue, Sébastien ; Ibers, James A. / Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12 In: Journal of Solid State Chemistry. 2018 ; Vol. 268. pp. 30-35.
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abstract = "Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.",
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Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12 . / Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Malliakas, Christos D.; Lebègue, Sébastien; Ibers, James A.

In: Journal of Solid State Chemistry, Vol. 268, 01.12.2018, p. 30-35.

Research output: Contribution to journalArticle

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AU - Mesbah, Adel

AU - Prakash, Jai

AU - Beard, Jessica C.

AU - Malliakas, Christos D.

AU - Lebègue, Sébastien

AU - Ibers, James A

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N2 - Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.

AB - Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.

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