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The Contribution To Bond Valences By Lone Electron Pairs

Published online by Cambridge University Press:  01 February 2011

Xiqu Wang  and
Friedrich Liebau
Xiqu Wang
Affiliation:
Department of Chemistry, University of Houston, Houston, TX 77204–5003, U.S.A.
Friedrich Liebau
Affiliation:
Institut für Geowissenschaften, Universität zu Kiel, D-24106 Kiel, Germany.
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Abstract

Bond valence sums (BVS) calculated for lone-pair cations are found increasingly higher than their formal valences as the retraction of the lone electron pair (LEP) from the nucleus is more pronounced. The increase in BVS is interpreted as a continuous increase of an effective valence of an atom that is a measure of its actual ability to bind other atoms without changing its formal valence. How the LEP of a lone-pair cation affects the effective valence of other atoms in a structure is studied by bond valence calculations for specific structures. For structures rich in alkali cations, it is found that the high effective valence of the lone-pair cations tends to be balanced by low effective valence of alkali cations. The LEP transfers bonding power or effective valence from the alkali cations to the lone-pair cations by joining the coordination sphere of the alkali cations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF7.4
Copyright
Copyright © Materials Research Society 2005

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