Crystal structure and elementary properties of PbS2 with a pressure–stabilized S-S dimer

Danrui Ni, Shu Guo, Kelly M. Powderly, Ruidan Zhong, Jingjing Lin, Tai Kong, F. Alex Cevallos, Robert Joseph Cava

Research output: Contribution to journalArticle

Abstract

PbS2 and Pb0.9Ag0.1S2 were prepared through the reaction of PbS with excess sulfur (and silver) at 4 GPa and 600 °C. PbS2 crystallizes in the CuAl2 structure type, (I4/mcm (#140), a = 6.1106(5) Å c = 7.4949(6) Å Z = 4), determined by single crystal X-ray diffraction. Its structure consists of layers of [S2]2- dimers and Pb2+ in square antiprismatic coordination – a rare structure type for metal dichalcogenides. Electronic structure calculations suggest that the material should be an indirect band gap semiconductor. Consistent with the calculations, the temperature-dependent resistivity of undoped PbS2 is that of a degenerate semiconductor, while the Ag-doped material shows metallic temperature dependent resistivity down to 2 K. The materials are both diamagnetic. For the Ag-doped material, the Seebeck coefficient is small and shows nearly linear temperature-dependent behavior from 50 to 250 K.

Original languageEnglish (US)
Pages (from-to)442-446
Number of pages5
JournalJournal of Solid State Chemistry
Volume269
DOIs
StatePublished - Jan 1 2019

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Dimers
Crystal structure
dimers
crystal structure
electrical resistivity
Seebeck effect
Semiconductor materials
temperature
Seebeck coefficient
sulfur
silver
Silver
Sulfur
Temperature
electronic structure
Electronic structure
Energy gap
Metals
single crystals
Single crystals

Cite this

Ni, Danrui ; Guo, Shu ; Powderly, Kelly M. ; Zhong, Ruidan ; Lin, Jingjing ; Kong, Tai ; Alex Cevallos, F. ; Cava, Robert Joseph. / Crystal structure and elementary properties of PbS2 with a pressure–stabilized S-S dimer. In: Journal of Solid State Chemistry. 2019 ; Vol. 269. pp. 442-446.
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abstract = "PbS2 and Pb0.9Ag0.1S2 were prepared through the reaction of PbS with excess sulfur (and silver) at 4 GPa and 600 °C. PbS2 crystallizes in the CuAl2 structure type, (I4/mcm (#140), a = 6.1106(5) {\AA} c = 7.4949(6) {\AA} Z = 4), determined by single crystal X-ray diffraction. Its structure consists of layers of [S2]2- dimers and Pb2+ in square antiprismatic coordination – a rare structure type for metal dichalcogenides. Electronic structure calculations suggest that the material should be an indirect band gap semiconductor. Consistent with the calculations, the temperature-dependent resistivity of undoped PbS2 is that of a degenerate semiconductor, while the Ag-doped material shows metallic temperature dependent resistivity down to 2 K. The materials are both diamagnetic. For the Ag-doped material, the Seebeck coefficient is small and shows nearly linear temperature-dependent behavior from 50 to 250 K.",
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Crystal structure and elementary properties of PbS2 with a pressure–stabilized S-S dimer. / Ni, Danrui; Guo, Shu; Powderly, Kelly M.; Zhong, Ruidan; Lin, Jingjing; Kong, Tai; Alex Cevallos, F.; Cava, Robert Joseph.

In: Journal of Solid State Chemistry, Vol. 269, 01.01.2019, p. 442-446.

Research output: Contribution to journalArticle

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AU - Kong, Tai

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AU - Cava, Robert Joseph

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AB - PbS2 and Pb0.9Ag0.1S2 were prepared through the reaction of PbS with excess sulfur (and silver) at 4 GPa and 600 °C. PbS2 crystallizes in the CuAl2 structure type, (I4/mcm (#140), a = 6.1106(5) Å c = 7.4949(6) Å Z = 4), determined by single crystal X-ray diffraction. Its structure consists of layers of [S2]2- dimers and Pb2+ in square antiprismatic coordination – a rare structure type for metal dichalcogenides. Electronic structure calculations suggest that the material should be an indirect band gap semiconductor. Consistent with the calculations, the temperature-dependent resistivity of undoped PbS2 is that of a degenerate semiconductor, while the Ag-doped material shows metallic temperature dependent resistivity down to 2 K. The materials are both diamagnetic. For the Ag-doped material, the Seebeck coefficient is small and shows nearly linear temperature-dependent behavior from 50 to 250 K.

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