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

19 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 S32- 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 32- 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 S32- group.

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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