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The Chemical Bond in Inorganic ChemistryThe Bond Valence Model$
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I. David Brown

Print publication date: 2006

Print ISBN-13: 9780199298815

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780199298815.001.0001

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Modelling inorganic structures

Modelling inorganic structures

Chapter:
(p.134) 11 Modelling inorganic structures
Source:
The Chemical Bond in Inorganic Chemistry
Author(s):

I. David Brown

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199298815.003.0011

Bond networks must obey the various bond valence rules, but these are insufficient to predict a structure. The problem of modelling inorganic structures has been approached in different ways. Some are based on minimizing the energy of interacting atoms, others first generate the bond network and then map this into 3-dimension space. Bond valence rules can be used to create a bond network, and symmetry rules can be used to find a compatible space group using tables given in Appendix 2. When most of the structure is known, a valence map shows suitable locations for the remaining ions. These methods can also be applied to defect structures and glasses.

Keywords:   modelling inorganic structure, bond networks, symmetry, valence map, space group

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