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Crystal Structure of Nb1−x CoSb. (a) Unit cell of the average structure. Blue: Co, grey; Nb, orange: Sb. Partial shading indicates occupancy. (b) Two models have been tested, one with Sb and Co at the ideal half-Heusler positions and one with off-centred Sb and Co (exaggerated in the figure). (c) Nb5Sb elementary block with the Sb displacement indicated by the arrow. (d) Local relaxation of Co close to a vacancy with the movements of Sb and Co indicated by arrows.
