1. High-pressure and high-temperature modulation of one-dimensional infinite chain in SeO2.
- Author
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Lu, Wencheng, Liu, Siyu, Cai, Jinqun, Ning, Ping, Ma, Chuanheng, Liu, Guangtao, Wang, Hongbo, Guo, Qing, Zhou, Mi, Wang, Yanchao, and Ma, Yanming
- Subjects
PHASE transitions ,SWARM intelligence ,DIAMOND anvil cell ,PHASE diagrams ,SELENIUM dioxide ,SYNCHROTRONS - Abstract
The structural evolution of lone-pair compounds under high-pressure and high-temperature conditions has been a subject of fundamental interest in revealing modulated polymorphs. As one of the archetypal lone-pair compounds, selenium dioxide (SeO
2 ) has attracted much attention due to the pressure modulation of its one-dimensional infinite W-shaped chain arrangement. Here, through swarm intelligence algorithm in conjunction with the first-principles simulation, we propose the existence of an orthorhombic Pnma-SeO2 structure, characterized by V-shaped chains interconnected via vertex-sharing SeO3 pyramids. These V-shaped chains demonstrate reduced compressibility along their chain direction compared to the W-shaped chains. Calculations indicate that Pnma-SeO2 is a semiconductor with a large indirect bandgap of 2.39 eV. Remarkably, we synthesized the predicted Pnma-SeO2 in a laser-heated diamond anvil cell at a pressure of 48.5 or 87 GPa as identified by in situ synchrotron x-ray diffraction data. Our findings lead to a significant extension of the phase diagram and transition path of SeO2 and provide key insights into understanding the pressure modulation in lone-pair compounds. [ABSTRACT FROM AUTHOR]- Published
- 2024
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