Unveiling a Novel, Cation-Rich Compound in a High-Pressure Pb–Te Binary System

Yu, Hulei; Lin, Xiaohuan; Li, Kuo; Chen, Yue

doi:10.1021/acscentsci.9b00083

Title: Unveiling a Novel, Cation-Rich Compound in a High-Pressure Pb–Te Binary System

Journal Article · 09 April 2019 · ACS Central Science

DOI: https://doi.org/10.1021/acscentsci.9b00083 · OSTI ID:1510232

^[1]; Lin, Xiaohuan ^[2];

^[2];

^[1]

The Univ. of Hong Kong, Hong Kong (China); HKU Zhejiang Inst. of Research and Innovation, Lin An (China)
Center for High Pressure Science and Technology Advanced Research, Beijing (China)

Because of the common oxidation states of group IV elements (+2 or +4) and group VI elements (–2), 1:1 and 1:2 are two typical stoichiometries found in the IV–VI compounds. Particularly, in the Pb–Te binary system, the 1:1 stoichiometric PbTe is believed to be the only stable compound. Herein, using evolutionary algorithms, density functional theory, a laser-heated diamond anvil cell, and synchrotron X-ray diffraction experiments, we discovered a novel Pb–Te compound with an unexpected stoichiometry of 3:2 above 20 GPa. This tetragonal Pb₃Te₂ is the one of the very few cation-rich compounds that has ever been discovered in the entire IV–VI binary system. Further analyses based on electron density distribution, electron localization function, and Bader charge have shown that this newly discovered compound has a mixed character of chemical bonding with a decreased ionicity. By further calculating the electron–phonon interaction, Pb₃Te₂ is predicted to exhibit a superconducting transition at low temperatures. Lastly, the discovery of Pb₃Te₂ paves the way for further explorations of other novel cation-rich IV–VI group compounds.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation

OSTI ID:: 1510232

Journal Information:: ACS Central Science, Vol. 5, Issue 4; ISSN 2374-7943

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 4 works

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