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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
; ; ; and
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 Inc.
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
2022-01-30 03:11:08
@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}},
  keywords     = {{Ab initio calculations; Bond theory; High-pressure chemistry; Layered compounds}},
  language     = {{eng}},
  month        = {{12}},
  number       = {{24}},
  pages        = {{4624--4629}},
  publisher    = {{John Wiley & Sons Inc.}},
  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}},
  doi          = {{10.1002/1521-3773(20011217)40:24<4624::AID-ANIE4624>3.0.CO;2-L}},
  volume       = {{40}},
  year         = {{2001}},
}