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Figure 1
Schematic drawings of crystal boundary (a) and an example of crystal composition (b). In (a), the boundary is defined to be the unit cells in between the two circles (red and blue); the unit cells are colored in grey. In (b), the state of boundary unit cells is assigned randomly: full (black), unoccupied (white) and brown (partial). The ratio of three unit-cell states at the boundary is 1:2:1 in (b), i.e., 1/3 of the boundary for each state.

IUCrJ
Volume 1| Part 1| January 2014| Pages 19-27
ISSN: 2052-2525
https://doi.org/10.1107/S2052252513025530