Add time:08/09/2019         Source:sciencedirect.com

Niobium palladium arsenide, Nb5Pd4As4, is the second phase found in the Nb–Pd–As system. It was synthesized by direct reaction of the elements and its crystal structure was determined from X-ray diffraction data obtained with synchrotron radiation on a 5×5×5 μm3 single crystal at 150 K. Nb5Pd4As4 is isostructural to Nb5Pd4P4 and adopts the Nb5Cu4Si4-type structure (tetragonal, space group I4/m, Z=2, a=10.4457(17) Å, c=3.7868(6) Å). The structure can be described as being built up of As-centered trigonal prisms whose vertices are Nb and Pd atoms, or as chains of octahedral Nb6 clusters embedded in As8 cubes parallel to chains of edge-sharing tetrahedral Pd4 clusters. Extended Hückel calculations show that metal–metal bonding constitutes the most important contribution to the stability of the structure, and that the Pd atoms are close to being zero-valent.

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