Issue 34, 2005
From the journal:

Journal of Materials Chemistry

Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks

Houria Kabbour,a   Laurent Cario*a  and  Florent Bouchera  

* Corresponding authors

a Institut des Matériaux Jean Rouxel, 2 rue de la Houssinière, 44322 Nantes cedex 1, France
E-mail: Laurent.cario@cnrs-imn.fr
Fax: 00 33 (0)2 40 37 39 95
Tel: 00 33 (0)2 40 37 39 48

Abstract

We have used the concept of 2D building blocks and optimization methods to design (i.e., predict) the composition and the structure of four hypothetical compounds: BaFZnP, BaFZnSb, BaFMnP and SrFZnP. With a high temperature ceramic method and/or a metathesis reaction we have then succeeded to synthesize these compounds. The structure refinement from X-ray powder diffraction patterns have confirmed the structure predictions and showed their good accuracy. The structure of the four compounds (ZrSiCuAs type) results from the alternated stacking of fluorite [AeF] (Ae = Sr, Ba) and anti-fluorite [MPn] (M = Zn, Mn; Pn = P, Sb) 2D building blocks. As shown by band structure calculations these 2D blocks behave as a charge reservoir [AeF]+ and a charge acceptor [MPn]−. The charge transfer between these blocks insures the cohesion of the structure.

Graphical abstract: Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks

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Article information

DOI
https://doi.org/10.1039/B506031A
Article type
Paper
Submitted
29 Apr 2005
Accepted
01 Jul 2005
First published
29 Jul 2005

J. Mater. Chem., 2005,15, 3525-3531

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Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks

H. Kabbour, L. Cario and F. Boucher, J. Mater. Chem., 2005, 15, 3525 DOI: 10.1039/B506031A

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