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Figure 1
Scattering data from simulated crystals of Nb1 − xCoSb from Roth et al. (2020BB902). For x = 1/4, an ordered state is produced where there are no nearest-neighbor vacancies, producing a commensurate set of superstructure peaks, and for x = 1/6, next-nearest neighbors can be completely avoided as well, producing eight-point rings when appropriately twinned. For concentrations with 1/4 > x > 1/6, a disordered mixture of the two states is shown to minimize energy compared to proposed ordered states and reproduces observed scattering in this range. For concentrations with x < 1/6, disordered states produce broad rings and waves.

IUCrJ
Volume 7| Part 4| July 2020| Pages 579-580
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520008544