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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26 Citations (Scopus)

Abstract

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) Å, β = 124.424(2)°, V = 3978.2(3.5) Å3, Z = 8. Dcalc = 3.25g/cm3, number of data with F02 > Sσ(F02) 3320, number of variables 182. The final R/R w = 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
Volume7
Issue number10
Publication statusPublished - 1995

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Polysulfides
Cesium
Sulfides
Encapsulation
Molten materials
Metals
Fluxes
Molecules
Conformations
Cations
Energy gap
Positive ions
Single crystals
Semiconductor materials
Defects
Temperature
polysulfide
cyclooctasulfur
Direction compound

ASJC Scopus subject areas

  • Materials Chemistry
  • Materials Science(all)

Cite this

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title = "Encapsulation of cyclooctasulfur molecules in an open metal-sulfide framework. Isolation of the host-guest complex Cs2Sn3S7·1/2S8 from molten cesium polysulfide fluxes",
abstract = "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) {\AA}, b = 13 238(2) {\AA}, c = 16.301(4) {\AA}, β = 124.424(2)°, V = 3978.2(3.5) {\AA}3, Z = 8. Dcalc = 3.25g/cm3, number of data with F02 > Sσ(F02) 3320, number of variables 182. The final R/R w = 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.",
author = "Marking, {Gregory A.} and Kanatzidis, {Mercouri G}",
year = "1995",
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T1 - Encapsulation of cyclooctasulfur molecules in an open metal-sulfide framework. Isolation of the host-guest complex Cs2Sn3S7·1/2S8 from molten cesium polysulfide fluxes

AU - Marking, Gregory A.

AU - Kanatzidis, Mercouri G

PY - 1995

Y1 - 1995

N2 - 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) Å, β = 124.424(2)°, V = 3978.2(3.5) Å3, Z = 8. Dcalc = 3.25g/cm3, number of data with F02 > Sσ(F02) 3320, number of variables 182. The final R/R w = 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.

AB - 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) Å, β = 124.424(2)°, V = 3978.2(3.5) Å3, Z = 8. Dcalc = 3.25g/cm3, number of data with F02 > Sσ(F02) 3320, number of variables 182. The final R/R w = 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.

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