Fig. 5: Structural contrast between the high and low Eact atoms.
a Distribution of tetrahedron volume interstice Vis and bond distance interstice dis-dist around representative Cu and Zr atoms with high Eact = ~2.95 eV. The red and purple histograms show the spread of interstices in the coordination cluster (SRO) and that in the neighboring clusters (MRO), respectively. The SRO coordination clusters are also visualized in the inset, with the larger blue spheres for Zr and smaller orange spheres for Cu. The subscript “dist” in dis-dist means that the neighbors are determined by a cutoff distance rather than by the default Voronoi tessellation. b Distribution of Vis and dis-dist around representative Cu and Zr atoms with low Eact = ~0.71 eV. c Unsupervised principal component analysis (PCA) to reduce the original high-dimensional interstice feature space to a two-dimensional space. The color scale indicates the density level of the contours.
