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Keywords:

  • bond-valence sums;
  • bond-valence sum mapping;
  • bond-valence energy landscape;
  • isosurfaces;
  • automation;
  • ion-conduction pathways;
  • topology;
  • CIF;
  • Perl;
  • Materials Studio

A computer program, 3DBVSMAPPER, was developed to generate bond-valence sum maps and bond-valence energy landscapes with minimal user intervention. The program is designed to calculate the spatial distributions of bond-valence values on three-dimensional grids, and to identify infinitely connected isosurfaces in these spatial distributions for a given bond-valence mismatch or energy threshold and extract their volume and surface area characteristics. It is implemented in the Perl scripting language embedded in Accelrys Materials Studio and has the capacity to process automatically an unlimited number of materials using crystallographic information files as input.