Synthesis, crystal structure, and optical properties of Ba{sub 2}Cu{sub 2}ThS{sub 5}, and electronic structures of Ba{sub 2}Cu{sub 2}ThS{sub 5} and Ba{sub 2}Cu{sub 2}US{sub 5}

Journal Article · Mon Apr 15 04:00:00 EDT 2013 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2013.01.016· OSTI ID:22304575

Mesbah, Adel ^[1]; Lebègue, Sébastien ^[2]; Klingsporn, Jordan M.; Stojko, Wojciech; Van Duyne, Richard P. ^[1]

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1. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113 (United States)
2. Laboratoire de Cristallographie, Résonance Magnétique, et Modélisations CRM2 (UMR UHP-CNRS 7036), Faculté des Sciences et Techniques, Université de Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy Cedex (France)

The compound Ba{sub 2}Cu{sub 2}ThS{sub 5} has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C{sub 2h}{sup 3}−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 Ba{sup 2+} cations and {sup 2}{sub ∞}[Cu{sub 2}ThS{sub 5}{sup 4−}] layers. The two dimensional layers are formed by the connection of ThS{sub 6} octahedra and CuS{sub 4} tetrahedra along [001] with a sequence…. oct tet tet oct tet tet…. Optical measurements performed on Ba{sub 2}Cu{sub 2}ThS{sub 5} indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba{sub 2}Cu{sub 2}ThS{sub 5} and 1.5 eV for the isostructural compound Ba{sub 2}Cu{sub 2}US{sub 5}. - Graphical abstract: View of the Ba{sub 2}Cu{sub 2}ThS{sub 5} structure and its indirect band gap. DFT calculation gives 1.7 eV. Highlights: ► The new solid-state compound Ba{sub 2}Cu{sub 2}ThS{sub 5} has been synthesized from BaS, S, Cu, and Th at 1173 K. ► Single-crystal optical measurements indicate of indirect band gap of 1.86 eV for Ba{sub 2}Cu{sub 2}ThS{sub 5}. ► DFT with the HSE06 functional predict band gaps of 1.7 and 1.5 eV for Ba{sub 2}Cu{sub 2}ThS{sub 5} and Ba{sub 2}Cu{sub 2}US{sub 5}.

• OSTI ID: 22304575
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 200; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BARIUM IONS
BARIUM SULFIDES
CATIONS
COPPER SULFIDES
ELECTRONIC STRUCTURE
EV RANGE
MONOCLINIC LATTICES
MONOCRYSTALS
OPTICAL PROPERTIES
SOLIDS
SPACE GROUPS
SYNTHESIS
X RADIATION