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

Häussermann, Ulrich; Berastegui, Pedro; Carlson, Stefan LU ; Haines, Julien and Léger, Jean Michel (2001) In Angewandte Chemie (International edition) 40(24). p.4624-4629
Abstract

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.

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author
organization
publishing date
type
Contribution to journal
publication status
published
keywords
Ab initio calculations, Bond theory, High-pressure chemistry, Layered compounds
in
Angewandte Chemie (International edition)
volume
40
issue
24
pages
6 pages
publisher
John Wiley & Sons
external identifiers
  • scopus:0035905510
ISSN
1433-7851
DOI
10.1002/1521-3773(20011217)40:24<4624::AID-ANIE4624>3.0.CO;2-L
language
English
LU publication?
yes
id
295eba2b-c59e-4755-8aad-72c65d9996b8
date added to LUP
2016-05-04 12:02:56
date last changed
2017-08-18 14:36:00
@article{295eba2b-c59e-4755-8aad-72c65d9996b8,
  abstract     = {<p>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.</p>},
  author       = {Häussermann, Ulrich and Berastegui, Pedro and Carlson, Stefan and Haines, Julien and Léger, Jean Michel},
  issn         = {1433-7851},
  keyword      = {Ab initio calculations,Bond theory,High-pressure chemistry,Layered compounds},
  language     = {eng},
  month        = {12},
  number       = {24},
  pages        = {4624--4629},
  publisher    = {John Wiley & Sons},
  series       = {Angewandte Chemie (International edition)},
  title        = {TIF and PbO under high pressure : Unexpected persistence of the stereochemically active electron pair},
  url          = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24<4624::AID-ANIE4624>3.0.CO;2-L},
  volume       = {40},
  year         = {2001},
}