Ba2HgS5-A molecular trisulfide salt with dumbbell-like (HgS2)2- ions

Saiful M. Islam, Jino Im, Arthur J Freeman, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Ba2HgS5 was synthesized by cooling a molten mixture of BaS, HgS, and elemental sulfur. It crystallizes in the orthorhombic Pnma space group with a = 12.190(2) Å, b = 8.677(2) Å, c = 8.371(2) Å, and dcalc = 4.77 g cm-3. Its crystal structure consists of isolated dumbbell-shaped (HgS2)2- and v-shaped S3 2- ions. These molecular anions are charge-balanced by Ba2+ cations. Raman spectroscopy shows three strong bands originating from symmetric, asymmetric, and bending vibrational modes of the S 3 2- ions. X-ray photoelectron spectroscopic analysis confirms the presence of the trisulfide species. Ba2HgS5 has a bandgap of ∼2.4 eV. Electronic band structure calculations show that the bandgap is defined essentially by the p-orbitals of the sulfur atoms of the S3 2- group.

Original languageEnglish
Pages (from-to)4698-4704
Number of pages7
JournalInorganic Chemistry
Volume53
Issue number9
DOIs
Publication statusPublished - May 5 2014

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Sulfur
Energy gap
sulfur
Salts
Ions
salts
Spectroscopic analysis
spectroscopic analysis
Photoelectrons
Band structure
Anions
Raman spectroscopy
Cations
Molten materials
vibration mode
ions
photoelectrons
Crystal structure
anions
Cooling

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Ba2HgS5-A molecular trisulfide salt with dumbbell-like (HgS2)2- ions. / Islam, Saiful M.; Im, Jino; Freeman, Arthur J; Kanatzidis, Mercouri G.

In: Inorganic Chemistry, Vol. 53, No. 9, 05.05.2014, p. 4698-4704.

Research output: Contribution to journalArticle

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N2 - Ba2HgS5 was synthesized by cooling a molten mixture of BaS, HgS, and elemental sulfur. It crystallizes in the orthorhombic Pnma space group with a = 12.190(2) Å, b = 8.677(2) Å, c = 8.371(2) Å, and dcalc = 4.77 g cm-3. Its crystal structure consists of isolated dumbbell-shaped (HgS2)2- and v-shaped S3 2- ions. These molecular anions are charge-balanced by Ba2+ cations. Raman spectroscopy shows three strong bands originating from symmetric, asymmetric, and bending vibrational modes of the S 3 2- ions. X-ray photoelectron spectroscopic analysis confirms the presence of the trisulfide species. Ba2HgS5 has a bandgap of ∼2.4 eV. Electronic band structure calculations show that the bandgap is defined essentially by the p-orbitals of the sulfur atoms of the S3 2- group.

AB - Ba2HgS5 was synthesized by cooling a molten mixture of BaS, HgS, and elemental sulfur. It crystallizes in the orthorhombic Pnma space group with a = 12.190(2) Å, b = 8.677(2) Å, c = 8.371(2) Å, and dcalc = 4.77 g cm-3. Its crystal structure consists of isolated dumbbell-shaped (HgS2)2- and v-shaped S3 2- ions. These molecular anions are charge-balanced by Ba2+ cations. Raman spectroscopy shows three strong bands originating from symmetric, asymmetric, and bending vibrational modes of the S 3 2- ions. X-ray photoelectron spectroscopic analysis confirms the presence of the trisulfide species. Ba2HgS5 has a bandgap of ∼2.4 eV. Electronic band structure calculations show that the bandgap is defined essentially by the p-orbitals of the sulfur atoms of the S3 2- group.

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