TY - JOUR
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.
N1 - Funding Information:
The synthesis of this new material and its isolation were supported by the US Department of Energy , Grant DE-FG02-98-ER45706 . The crystal structure determination was supported by the US Department of Energy , Grant DE-SC0019331 . K.M.P. acknowledges the support of the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1656466 .
Funding Information:
The synthesis of this new material and its isolation were supported by the US Department of Energy, Grant DE-FG02-98-ER45706. The crystal structure determination was supported by the US Department of Energy, Grant DE-SC0019331. K.M.P. acknowledges the support of the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1656466.
Publisher Copyright:
© 2019 Elsevier Masson SAS
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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U2 - 10.1016/j.solidstatesciences.2019.03.012
DO - 10.1016/j.solidstatesciences.2019.03.012
M3 - Article
AN - SCOPUS:85063569875
SN - 1293-2558
VL - 91
SP - 49
EP - 53
JO - Solid State Sciences
JF - Solid State Sciences
ER -