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Crystals 2018, 8(4), 165;

Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe5

College of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi 830017, China
Xinjiang Technical Institute of Physics & Chemistry of CAS, Urumqi 830011, China
Author to whom correspondence should be addressed.
Received: 19 March 2018 / Revised: 8 April 2018 / Accepted: 9 April 2018 / Published: 13 April 2018
(This article belongs to the Special Issue Properties and Applications of Complex Chalcogenides)
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Two quaternary metal chalcogenides, Ba2AlSbS5 and Ba2GaBiSe5, were successfully synthesized by solid-state reaction in sealed silica tubes. Both of them crystallize in the same orthorhombic space group Pnma, but they appear with obviously different construction features. For example, Ba2AlSbS5 exhibits [SbS3]3− units and zero-dimensional (0D) [AlSbS5]4− clusters, which is different from those ([BiSe6]3− units and 1D [GaBiSe5]4− chains) of Ba2GaBiSe5. We also systematically investigated the entire series of Ba2MIIIMIII’Q5 (MIII = Al, Ga, In; MIII’ = As, Sb, Bi; Q = S, Se, Te) compounds, and the results showed that the interconnection of MIIIQ4 and MIII’Qn (n = 3, 5, 6) units can form three different structural types, including 0D [MIIIMIII’Q5] clusters, single [MIII’Q3] chains and isolated [MIIIQ4] units, or [MIIIQ3]n and [MIII’Q3]n double chains, which may be induced by the flexible coordination and on-link modes of MIII’ atoms. Spectral investigation shows that their bandgaps are about 2.57 eV for Ba2AlSbS5 and 2.14 eV for Ba2GaBiSe5. Theoretical calculation was also used to analyze their structure-property relationships, and the results indicate that the title compounds exhibit larger birefringences (Δn > 0.10), thus having potential as the IR birefringent materials. View Full-Text
Keywords: metal chalcogenides; crystal structure; theoretical calculation metal chalcogenides; crystal structure; theoretical calculation

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Wu, X.; Gu, X.; Pan, H.; Hu, Y.; Wu, K. Synthesis, Crystal Structures, Optical Properties and Theoretical Calculations of Two Metal Chalcogenides Ba2AlSbS5 and Ba2GaBiSe5. Crystals 2018, 8, 165.

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