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The Chemical Bond in Inorganic Chemistry$
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I. David Brown

Print publication date: 2016

Print ISBN-13: 9780198742951

Published to Oxford Scholarship Online: November 2016

DOI: 10.1093/acprof:oso/9780198742951.001.0001

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Modelling Inorganic Structures

Modelling Inorganic Structures

Chapter:
(p.165) 10 Modelling Inorganic Structures
Source:
The Chemical Bond in Inorganic Chemistry
Author(s):

I. David Brown

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780198742951.003.0010

In spite of the development of many different approaches, prediction of the bonding structure of solids is not always possible. Some approaches develop a model in three-dimensional space by adjusting the atomic positions to match the chemical constraints (Section 10.2.1), others first develop the chemical linkage (topology), e.g. using fundamental building blocks, and only afterwards look for a matching space group (Section 10.2.2). Bond valences can be used to refine the geometry (Section 10.3) Using valence maps they can be used for modelling defect structures (Section 10.4) and glasses (Section 10.5). The bond valence approach is illustrated by an a priori modelling of the structure of the mineral beryl (Section 10.6).

Keywords:   modelling, topology, fundamental building blocks, valence maps, space groups, geometry

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