Pb 4 S 3 I 2 –A high-pressure phase in the PbS-PbI 2 system

Danrui Ni, Shu Guo, Zoë S. Yang, Kelly M. Powderly, Robert J. Cava

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The reaction of a stoichiometric ratio of Pb, S and PbI 2 at 4 GPa and 600 °C yields Pb 4 S 3 I 2 , a compound that has not been reported in the ambient pressure PbS-PbI 2 system. Its crystal structure, determined from single crystal X-ray diffraction data, is orthorhombic (space group Pnma) with a = 8.1293(6) Å, b = 15.5613(11) Å, c = 8.1820(6) Å, and Z = 4 at ambient temperature and pressure. The structure consists of sheets of distorted edge-sharing lead-centered polyhedra and saw-tooth-shaped lead-lead bonded chains. Density Functional Theory based band structure calculations suggest Pb 4 S 3 I 2 to be an indirect band gap semiconductor, and, consistently, a band gap value of approximately 1.6 eV is determined by diffuse reflectance measurements. The material is diamagnetic above 1.8 K.

Original languageEnglish (US)
Pages (from-to)49-53
Number of pages5
JournalSolid State Sciences
StatePublished - May 2019

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


  • High pressure
  • Lead chalcogenide halide
  • Single crystal X-ray diffraction
  • Solid state reaction


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