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

doi:10.1016/j.solidstatesciences.2019.03.012

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 journal › Article › peer-review

5 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	49-53
Number of pages	5
Journal	Solid State Sciences
Volume	91
DOIs	https://doi.org/10.1016/j.solidstatesciences.2019.03.012
State	Published - May 2019

All Science Journal Classification (ASJC) codes

General Chemistry
General Materials Science
Condensed Matter Physics

Keywords

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

Access to Document

10.1016/j.solidstatesciences.2019.03.012

Cite this

Ni, D., Guo, S., Yang, Z. S., Powderly, K. M., & Cava, R. J. (2019). Pb ₄ S ₃ I ₂ –A high-pressure phase in the PbS-PbI ₂ system Solid State Sciences, 91, 49-53. https://doi.org/10.1016/j.solidstatesciences.2019.03.012

Ni, Danrui ; Guo, Shu ; Yang, Zoë S. et al. / Pb ₄ S ₃ I ₂ –A high-pressure phase in the PbS-PbI ₂ system In: Solid State Sciences. 2019 ; Vol. 91. pp. 49-53.

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

abstract = " 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) {\AA}, b = 15.5613(11) {\AA}, c = 8.1820(6) {\AA}, 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.",

keywords = "High pressure, Lead chalcogenide halide, Single crystal X-ray diffraction, Solid state reaction",

author = "Danrui Ni and Shu Guo and Yang, {Zo{\"e} S.} and Powderly, {Kelly M.} and Cava, {Robert J.}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Masson SAS",

year = "2019",

month = may,

doi = "10.1016/j.solidstatesciences.2019.03.012",

language = "English (US)",

volume = "91",

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Ni, D, Guo, S, Yang, ZS, Powderly, KM & Cava, RJ 2019, ' Pb ₄ S ₃ I ₂ –A high-pressure phase in the PbS-PbI ₂ system ', Solid State Sciences, vol. 91, pp. 49-53. https://doi.org/10.1016/j.solidstatesciences.2019.03.012

Pb ₄ S ₃ I ₂ –A high-pressure phase in the PbS-PbI ₂ system . / Ni, Danrui; Guo, Shu; Yang, Zoë S. et al.
In: Solid State Sciences, Vol. 91, 05.2019, p. 49-53.

Research output: Contribution to journal › Article › peer-review

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T1 - Pb 4 S 3 I 2 –A high-pressure phase in the PbS-PbI 2 system

AU - Ni, Danrui

AU - Guo, Shu

AU - Yang, Zoë S.

AU - Powderly, Kelly M.

AU - Cava, Robert J.

PY - 2019/5

Y1 - 2019/5

N2 - 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.

AB - 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.

KW - High pressure

KW - Lead chalcogenide halide

KW - Single crystal X-ray diffraction

KW - Solid state reaction

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Ni D, Guo S, Yang ZS, Powderly KM, Cava RJ. Pb ₄ S ₃ I ₂ –A high-pressure phase in the PbS-PbI ₂ system Solid State Sciences. 2019 May;91:49-53. doi: 10.1016/j.solidstatesciences.2019.03.012