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TIF and PbO under high pressure : Unexpected persistence of the stereochemically active electron pair
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- Häussermann, Ulrich (author)
- Stockholm University
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- Berastegui, Pedro (author)
- Stockholm University
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- Carlson, Stefan (author)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- (creator_code:org_t)
- 2001
- 2001
- English 6 s.
- In: Angewandte Chemie (International edition). - 1433-7851. ; 40:24, s. 4624-4629
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Keyword
- Ab initio calculations
- Bond theory
- High-pressure chemistry
- Layered compounds
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- ref (subject category)
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