<i>CHARDI2015</i>: 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.