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(Pd)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.90 Å.
(Pd)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.64 Å) and four longer (2.78 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.