The formation of the new compound Sn 9 O 5 Cl 4 (CN 2 ) 2 is reported and placed in the context of several other recently discovered tin carbodiimide compounds (Sn(CN 2 ), Sn 2 O(CN 2 ), and Sn 4 Cl 2 (CN 2 ) 3 ), all of which contain divalent tin. The crystal structure of Sn 9 O 5 Cl 4 (CN 2 ) 2 , as determined by X-ray powder diffraction, includes an unusual [Sn 8 O 3 ] cluster, in which tin atoms form the motif of a hexagonal bipyramid. An additional tin atom and two oxygen atoms connect these clusters into chains. Mossbauer spectroscopy shows tin to predominantly adopt the +2 oxidation state, and electronic structure calculations predict Sn 9 O 5 Cl 4 (CN 2 ) 2 to be a semiconductor.
Three tin oxide halides, Sn 7 O 4 Cl 6 , Sn 7 O 4 Br 6 , and Sn 4 OI 6 , were synthesized by solid-state reactions of SnO and SnX 2 (X=Cl, Br, I) at 300°C. Crystal structures were solved and refined from single crystal X-ray diffraction data, revealing the presence of cubane-like [Sn 4 O 4 ] units in the structures of Sn 7 O 4 Cl 6 and Sn 7 O 4 Br 6. The electronic structure of Sn 7 O 4 Cl 6 was analyzed by DFT band structure calculations and the electron localization function (ELF).
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