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The high pressure structural properties of bismuth oxide Bi2SiO5 have beeninvestigated up to 28 GPa using in situ powder synchrotron X-ray diffractionand up to 50 GPa with DFT calculations. The monoclinic structure is found topersist up to about 20 GPa, where a notable change in the compressibilityoccurs. The DFT data imply that this is due to a second-order phase transitionfrom the ambient condition monoclinic structure with space group Cc to anorthorhombic polymorph with space group Cmcm. This transition involves thestraightening of the chains formed by corner-connected SiO4 tetrahedra, thatsuppresses the ferroelectricity in the high pressure, centrosymmetric phase ofBi2SiO5. The stereo-chemical activity of the Bi3+ lone electron pair is foundto decrease with increasing pressure, but it can still be identifed in thecalculated electron density difference maps at 50 GPa.

High pressure crystal structure and electronic properties of bismuth silicate Bi2SiO5 from synchrotron experiment and first principle calculations