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Designing Crystal Structures from Atoms up

Published online by Cambridge University Press:  11 February 2011

Shahab Derakhshan ,
Enkhtsetseg Dashjav  and
Holger Kleinke
Shahab Derakhshan
Affiliation:
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 E-mail: kleinke@uwaterloo.ca
Enkhtsetseg Dashjav
Affiliation:
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 E-mail: kleinke@uwaterloo.ca
Holger Kleinke
Affiliation:
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 E-mail: kleinke@uwaterloo.ca
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Abstract

A novel structure map was developed for metal-rich pnictides and chalcogenides M2Q, with M being an element of groups 3 – 5, and Q of groups 15 – 16. To date, this family exhibits eleven different structure types, which are separated in well-defined domains in this structure map. The map comprises a combination of atomic factors as the abscissa, namely principal quantum numbers, valence-electrons, and radii, and a structural factor as the ordinate, which is the averaged coordination number of the Q atoms. We demonstrate in this contribution how this new map can be and has been used to predict crystal structures of new materials from atoms up. First attempts to expand this concept towards different stoichiometries are described.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 755: Symposium DD – Solid-State Chemistry of Inorganic Materials IV , 2002 , DD8.6
Copyright
Copyright © Materials Research Society 2003

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