TIF and PbO under high pressure : Unexpected persistence of the stereochemically active electron pair

• Even under a pressure of 46 GPa, the low-symmetry lone-pair structures of isoelectronic TIF and PbO (see picture for β-PbO), classic examples of systems with a stereochemically active lone pair, resist transformation into the corresponding high-symmetry NaCl and CsCl structures. Ab initio calculations allowed a simple bonding picture for lone-pair structures involving inert-pair elements to be developed.

Nyckelord

Ab initio calculations

Bond theory

High-pressure chemistry

Layered compounds

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