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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HPd by Materials Project

PdH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded to six equivalent H atoms to form a mixture of corner and edge-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 2.07 Å. H is bonded to six equivalent Pd atoms to form a mixture of corner and edge-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPd3 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPd by Materials Project

PdH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pd is bonded to four equivalent H atoms to form corner-sharing PdH4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.85 Å) Pd–H bond length. H is bonded to four equivalent Pd atoms to form corner-sharing HPd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3Pd4 by Materials Project

Pd4H3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Pd4H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent H atoms. All Pd–H bond lengths are 1.92 Å. In the second Pd site, Pd is bonded to six H atoms to form a mixture of edge and corner-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.22 Å) Pd–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second H site, H is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPd3 by Materials Project

(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.

36 MATERIALS SCIENCE↗