期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 9, 页码 1713-1720出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp4124666
关键词
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资金
- DOE-NNSA [DE-NA0001974]
- DOE-BES [DE-FG02-99ER45775, DE-AC02-06CH11357]
- NSF
- NSF [CNS 0855134]
- National Science Foundation [CMMI 1234777]
- National Science Foundation-Earth Sciences [EAR-0217473]
- Department of Energy-Geosciences [DE-FG02-94ER14466]
- State of Illinois
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1234777] Funding Source: National Science Foundation
The high-pressure structural and vibrational properties of Bi2S3 have been probed up to 65 GPa with a combination of experimental and theoretical methods. The ambient-pressure Pnma structure is found to persist up to 50 GPa; further compression leads to structural disorder. Closer inspection of our structural and Raman spectroscopic results reveals notable compressibility changes in specific structural parameters of the Pnma phase beyond 4-6 GPa. By taking the available literature into account, we speculate that a second-order isostructural transition is realized near that pressure, originating probably from a topological modification of the Bi2S3 electronic structure near that pressure. Finally, the Bi3+ lone-electron pair (LEP) stereochemical activity decreases against pressure increase; an utter vanishing, however, is not expected until 1 Mbar. This persistence of the Bi3+ LEP activity in Bi2S3 can explain the absence of any structural transitions toward higher crystalline symmetries in the investigated pressure range.
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