期刊
PHYSICAL REVIEW B
卷 99, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.99.064116
关键词
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资金
- BMBF [05K16RF1, 05K16RF2, 05K16RFA, 05K16RFB]
- joint DFG-ANR Project [WI1232/41-1]
- MEXT Element Strategy Initiative Project
- [16H06115]
The high-pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 29 GPa using in situ powder synchrotron x-ray diffraction (XRD) and up to 50 GPa with density functional theory (DFT) calculations. We found a compressibility anomaly at about 20 GPa that is observed both in our XRD and DFT results. The rotation of the corner-connected SiO4 tetrahedra produces a straightening of the silicate chains, yielding a lower compressibility above 20 GPa for the structure with straight chains. We analyzed the stereochemical activity of the Bi3+ lone electron pair, which is found to decrease with increasing pressure, but it can still be identified in the calculated electron density difference maps at 50 GPa.
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