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Figure 1
The disordered form of YZn5+x (x ≃ 0.2) and its predicted superstructure from CP analysis. (a) The disordered YZn5+x structure is constructed with tetrahedrally close packed (tcp) units, Y triangles, and Y–Zn channels (yellow/red) that contain disordered Zn atoms (blue). (b) Selected CP features calculated for ordered models of YZn5+x, shown for points where neighboring Zn channels are bridged by tcp units, with the in-plane Zn positions in the channel being filled (left) or vacant (right). Black lobes correspond to directions of negative CP (where contraction is preferred), while white lobes indicate positive CP (where expansion of the structure would be favorable). (c) The [\sqrt{3 } \times \sqrt{3 } \times 3] superstructure predicted from the CP analysis, viewed down [001] with its basic cell outlined. Three colors are used for the channels to indicate the [{1\over 3}]csuper shifts for the Zn occupation patterns between neighboring columns: yellow for Δz = 0, pink for Δz = [{1\over 3}], and green for Δz = [{2\over 3}].

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 79| Part 4| August 2023| Pages 320-329
https://doi.org/10.1107/S2052520623005292
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