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Optimized coordination geometries with hexa, penta and tetra coordination extracted from the large cluster optimized structures. (A) is the 6-coordinated large cluster (Ni3); (B) is the 5-coordinated large cluster (Ni4); (C) and (D) are the 4-coordinated large clusters, Ni2 and Ni1 respectively. Numbers are used throughout the text for referencing relevant atoms.
