Void Surfaces

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The CrystalExplorer Manual
The Hirshfeld Surface
Disordered Structures
Properties of the Hirshfeld Surface
Other Surfaces in CrystalExplorer
Crystal Voids and Void Surfaces
Fingerprint Plots
Intermolecular Interaction Energies
Energy Frameworks
Exporting Graphics
Computational Chemistry with TONTO
Further Reading

Crystal Voids

CrystalExplorer can visualize the "empty" regions of a crystal structure.[1]

In CrystalExplorer the void surface is defined as an isosurface of the procrystal electron density, and calculated for a whole the unit cell. The default isovalue is 0.002 e au-3.

Urea void surface (isovalue 0.002 e au-3)

Where the void surface meets the boundary of the unit cell, capping faces are generated to create an enclosed volume. These caps can be turned off by unchecking the menu option Show Surface Caps in the Display dropdown menu.

As well as visualizing voids, CrystalExplorer also reports the volume of the void and it's surface area (which does not include the capping faces).

References

  1. M.J. Turner, J.J. McKinnon, D. Jayatilaka, M.A. Spackman, CrystEngComm, 2011, 13 ,1804-1813:
    Visualisation and characterisation of voids in crystalline materials