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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.
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https://hal.univ-lorraine.fr/hal-01521892
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Submitted on : Friday, May 12, 2017 - 2:43:48 PM
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Jean-Guillaume Eon, Massimo Nespolo. Charge distribution as a tool to investigate structural details. III. Extension to description in terms of anion-centred polyhedra. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials, International Union of Crystallography, 2015, 71 (1), pp.34-47. ⟨10.1107/S2052520614027048⟩. ⟨hal-01521892⟩

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