title: Charge distribution as a tool to investigate structural details. III. Extension to description in terms of anion-centred polyhedra.
abstract: The charge distribution (CHARDI) method is a self-consistent generalization of Pauling's concept of bond strength which does not make use of empirical parameters but exploits the experimental geometry of the coordination polyhedra building a crystal structure. In the two previous articles of this series [Nespolo et al. (1999). Acta Cryst. B55, 902-916; Nespolo et al. (2001). Acta Cryst. B57, 652-664], we have presented the features and advantages of this approach and its extension to distorted and heterovalent polyhedra and to hydrogen bonds. In this third article we generalize CHARDI to structures based on anion-centred polyhedra, which have drawn attention in recent years, and we show that computations based on both descriptions can be useful to obtain a deeper insight into the structural details, in particular for mixed-valence compounds where CHARDI is able to give precise indications on the statistical distribution of atoms with different oxidation number. A graph-theoretical description of the structures rationalizes and gives further support to the conclusions obtained via the CHARDI approach.
authors: Instituto de Química, Universidade Federal do Rio de Janeiro, Avenida Athos da Silveira Ramos, 149 Bloco A, Cidade Universitária, Rio de Janeiro 21941-909, Brazil.
authors: Jean-Guillaume
authors: JG
authors: Eon
authors: Université de Lorraine, Faculté des Sciences et Technologies, Institut Jean Barriol, FR 2843, CRM2 UMR - CNRS 7036, BP 70239, Boulevard des Aiguillettes, F54506 Vandoeuvre-lès-Nancy CEDEX, France.
authors: Massimo
authors: M
authors: Nespolo
keywords: anion-centred structures; bond weight; charge distribution; effective coordination number; graph theory