Synthesis, crystal structure, and optical properties of Ba 2Cu2ThS5, and electronic structures of Ba 2Cu2ThS5 and Ba2Cu 2US5

Adel Mesbah; Sébastien Lebègue; Jordan M. Klingsporn; Wojciech Stojko; Richard P. Van Duyne; James A. Ibers

doi:10.1016/j.jssc.2013.01.016

Synthesis, crystal structure, and optical properties of Ba ₂Cu₂ThS₅, and electronic structures of Ba ₂Cu₂ThS₅ and Ba₂Cu ₂US₅

Adel Mesbah, Sébastien Lebègue, Jordan M. Klingsporn, Wojciech Stojko, Richard P. Van Duyne, James A. Ibers^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

The compound Ba₂Cu₂ThS₅ has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C2h3-C2/m with two formula units in a cell of dimensions a=13.5616(8) Å, b=4.1159(2) Å, c=9.3548(6) Å, β=115.89(1)° (100 K). The structure comprises Ba²⁺ cations and [^Cu2ThS54-]∞2 layers. The two dimensional layers are formed by the connection of ThS₆ octahedra and CuS₄ tetrahedra along [001] with a sequence.... oct tet tet oct tet tet.... Optical measurements performed on Ba₂Cu₂ThS₅ indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba₂Cu₂ThS₅ and 1.5 eV for the isostructural compound Ba₂Cu₂US₅.

Original language	English (US)
Pages (from-to)	349-353
Number of pages	5
Journal	Journal of Solid State Chemistry
Volume	200
DOIs	https://doi.org/10.1016/j.jssc.2013.01.016
State	Published - Apr 2013

Funding

This research was kindly supported at Northwestern University by the U.S. Department of energy, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division and Division of Materials Science and Engineering Grant ER-15522 . Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . Funding for optical studies was provided by the National Science Foundation Grant CHE-1152547 and the NSF MRSEC ( DMR-1121262 ) at the Materials Research Center of Northwestern University .

Keywords

Band gaps
Barium copper actinide sulfides
Electronic structures
Optical properties
Single-crystal X-ray structure

ASJC Scopus subject areas

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

Access to Document

10.1016/j.jssc.2013.01.016

Cite this

@article{4e43ab2086274ecd822516dd64920a90,

title = "Synthesis, crystal structure, and optical properties of Ba 2Cu2ThS5, and electronic structures of Ba 2Cu2ThS5 and Ba2Cu 2US5",

abstract = "The compound Ba2Cu2ThS5 has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C2h3-C2/m with two formula units in a cell of dimensions a=13.5616(8) {\AA}, b=4.1159(2) {\AA}, c=9.3548(6) {\AA}, β=115.89(1)° (100 K). The structure comprises Ba2+ cations and [Cu2ThS54-]∞2 layers. The two dimensional layers are formed by the connection of ThS6 octahedra and CuS4 tetrahedra along [001] with a sequence.... oct tet tet oct tet tet.... Optical measurements performed on Ba2Cu2ThS5 indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba2Cu2ThS5 and 1.5 eV for the isostructural compound Ba2Cu2US5.",

keywords = "Band gaps, Barium copper actinide sulfides, Electronic structures, Optical properties, Single-crystal X-ray structure",

author = "Adel Mesbah and S{\'e}bastien Leb{\`e}gue and Klingsporn, {Jordan M.} and Wojciech Stojko and {Van Duyne}, {Richard P.} and Ibers, {James A.}",

note = "Funding Information: This research was kindly supported at Northwestern University by the U.S. Department of energy, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division and Division of Materials Science and Engineering Grant ER-15522 . Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . Funding for optical studies was provided by the National Science Foundation Grant CHE-1152547 and the NSF MRSEC ( DMR-1121262 ) at the Materials Research Center of Northwestern University . ",

year = "2013",

month = apr,

doi = "10.1016/j.jssc.2013.01.016",

language = "English (US)",

volume = "200",

pages = "349--353",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - Synthesis, crystal structure, and optical properties of Ba 2Cu2ThS5, and electronic structures of Ba 2Cu2ThS5 and Ba2Cu 2US5

AU - Mesbah, Adel

AU - Lebègue, Sébastien

AU - Klingsporn, Jordan M.

AU - Stojko, Wojciech

AU - Van Duyne, Richard P.

AU - Ibers, James A.

N1 - Funding Information: This research was kindly supported at Northwestern University by the U.S. Department of energy, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division and Division of Materials Science and Engineering Grant ER-15522 . Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . Funding for optical studies was provided by the National Science Foundation Grant CHE-1152547 and the NSF MRSEC ( DMR-1121262 ) at the Materials Research Center of Northwestern University .

PY - 2013/4

Y1 - 2013/4

N2 - The compound Ba2Cu2ThS5 has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C2h3-C2/m with two formula units in a cell of dimensions a=13.5616(8) Å, b=4.1159(2) Å, c=9.3548(6) Å, β=115.89(1)° (100 K). The structure comprises Ba2+ cations and [Cu2ThS54-]∞2 layers. The two dimensional layers are formed by the connection of ThS6 octahedra and CuS4 tetrahedra along [001] with a sequence.... oct tet tet oct tet tet.... Optical measurements performed on Ba2Cu2ThS5 indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba2Cu2ThS5 and 1.5 eV for the isostructural compound Ba2Cu2US5.

AB - The compound Ba2Cu2ThS5 has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C2h3-C2/m with two formula units in a cell of dimensions a=13.5616(8) Å, b=4.1159(2) Å, c=9.3548(6) Å, β=115.89(1)° (100 K). The structure comprises Ba2+ cations and [Cu2ThS54-]∞2 layers. The two dimensional layers are formed by the connection of ThS6 octahedra and CuS4 tetrahedra along [001] with a sequence.... oct tet tet oct tet tet.... Optical measurements performed on Ba2Cu2ThS5 indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba2Cu2ThS5 and 1.5 eV for the isostructural compound Ba2Cu2US5.

KW - Band gaps

KW - Barium copper actinide sulfides

KW - Electronic structures

KW - Optical properties

KW - Single-crystal X-ray structure

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