Encapsulation of Cyclooctasulfur Molecules in an Open Metal-Sulfide Framework. Isolation of the Host-Guest Complex Cs2Sn3S7•1/2S8 from Molten Cesium Polysulfide Fluxes

Gregory A. Marking, Mercouri G. Kanatzidis

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Cs2Sn3S7•1/2S8 was synthesized in 50-60% yield by reacting Sn with a Cs2Sx flux at temperatures from 400 to 500 °C. The new greenish yellow ternary sulfide Cs2Sn3S7•1/2S8 crystallizes in the monoclinic C2/c space group (No. 15) with a = 22.350(6) Å, b = 13.238(2) Å, c = 16.301(4), β = 124.424(2)°, V = 3978.2(3.5) Å3, Z = 8. Dcalc = 3.25g/cm3, number of data with F02 > 3σ(F02) 3320, number of variables 182. The final R/Rw = 3.8/4.9. The structure of Cs2Sn3S7•1/2S8 consists of Sn3S4 defect cubane units connected by (µ-S)2 bridges forming large open rings in Sn3S72- anionic layers. These layers are stacked along the c direction so that the open rings are aligned forming channels. Cs+ cations are located between the layers and cyclooctasulfur molecules are found to statistically occupy overlapping conformations within the channels. Raman and vibrational spectroscopic data confirm the presence of the S8 molecules. Single-crystal optical spectra indicate that this semiconductor has an indirect bandgap of 2.64 eV.

Original languageEnglish
Pages (from-to)1915-1921
Number of pages7
JournalChemistry of Materials
Issue number10
Publication statusPublished - Oct 1995


ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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