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Issue 2, 2016
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Synthesis, crystal and electronic structure, and optical properties of two new chalcogenide-iodides: Ba3Q4I2 (Q = S, Se)

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Abstract

Two new ternary chalcogenide-iodides, Ba3S4I2 and Ba3Se4I2, were synthesized through high-temperature solid-state reactions, and their structures were determined via single-crystal X-ray diffraction. Both compounds are isostructural and crystallize in the monoclinic space group C2/c (no. 15) with unit cell parameters of a = 14.507(4)/15.080(7) Å, b = 10.104(3)/10.400(5) Å, c = 8.206(2)/8.383(4) Å, β = 101.847(4)/103.206(8)°, and Z = 4 for Ba3S4I2/Ba3Se4I2, respectively. The crystal structure of Ba3Q4I2 (Q = S, Se) is constructed from Q22− dumbbells and isolated I1− anions, which are surrounded by Ba2+ cations. According to UV/Vis spectroscopy, Ba3S4I2 is a semiconductor with a bandgap of 2.45(5) eV. Quantum-chemical calculations predict that Ba3S4I2 and Ba3Se4I2 are wide bandgap semiconductors with bandgaps of 2.50 and 2.06 eV, respectively. Electron localization function analysis of chemical bonding indicates covalent interactions in the Q22− dumbbells.

Graphical abstract: Synthesis, crystal and electronic structure, and optical properties of two new chalcogenide-iodides: Ba3Q4I2 (Q = S, Se)

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Supplementary files

Article information


Submitted
30 Oct 2015
Accepted
09 Dec 2015
First published
11 Dec 2015

Inorg. Chem. Front., 2016,3, 306-312
Article type
Research Article
Author version available

Synthesis, crystal and electronic structure, and optical properties of two new chalcogenide-iodides: Ba3Q4I2 (Q = S, Se)

J. Wang, K. Lee and K. Kovnir, Inorg. Chem. Front., 2016, 3, 306
DOI: 10.1039/C5QI00225G

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