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Journal Articles Journal of Applied Crystallography Year : 2016

CHARDI2015: charge distribution analysis of non-molecular structures

Abstract

The charge distribution method describes non-molecular crystal structures in a Madelung-type approach in which the formal oxidation number ('charge') of each atom is distributed among its neighbours. The sum of the distributed charges gives back the input charge when a structure is correctly refined and well balanced, so that the method can be used for structure validation and for the analysis of over-and underbonding effects. A new version of the software used to compute the charge distribution is presented, now with a CIF parser and graphical user interface.

Dates and versions

hal-01533282 , version 1 (06-06-2017)

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Cite

Massimo Nespolo, Benoît Guillot. CHARDI2015: charge distribution analysis of non-molecular structures. Journal of Applied Crystallography, 2016, 49 (1), pp.317-321. ⟨10.1107/S1600576715024814⟩. ⟨hal-01533282⟩
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