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Figure 2
Identification and modeling of the D-PDFs. (a) A periodic cubic lattice (black open circles) with an occupied site at relative coordinates (1, 3, 0)/5 (black full squares). The dashed circle is the envelope of any three-unit-cell-diameter spherical region embedding the lattice-origin site. Any direction triplet with a limit index, κ = 15, fits within the gray area. The nearest sites bound along the [340] (blue line) and [470] (red line) directions are shown (see the main text for more details). (b) The hh0 self-correlation D-PDF estimated from the CVF of four spheres with different diameter sizes. The first non-zero distances to sample equal the separation distances. The normalized frequency is doubled because each pair of sites is observed along the two opposite orientations. (c) A cross-correlation D-PDF estimated from the CVF of four spheres with different diameters.

IUCrJ
Volume 8| Part 2| March 2021| Pages 257-269
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521000324