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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2H4Pd by Materials Project

Na2PdH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.53 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.53 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.65 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.65 Å. H1- is bonded to four Na1+ and one Pd2+ atom to form a mixture of edge, corner, and face-sharing HNa4Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2Pd3 by Materials Project

NaPd3H2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to ten Pd and two equivalent H atoms. There are two shorter (2.86 Å) and eight longer (2.96 Å) Na–Pd bond lengths. Both Na–H bond lengths are 2.48 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Na and two equivalent H atoms. Both Pd–H bond lengths are 1.86 Å. In the second Pd site, Pd is bonded to four equivalent Na and four equivalent H atoms to form distorted PdNa4H4 hexagonal bipyramids that share corners with eight equivalent PdNa4H4 hexagonal bipyramids, corners with eight equivalent HNaPd5 octahedra, edges with eight equivalent PdNa4H4 hexagonal bipyramids, and faces with four equivalent PdNa4H4 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–137°. All Pd–H bond lengths are 2.04 Å. H is bonded to one Na and five Pd atoms to form distorted HNaPd5 octahedra that share corners with eight equivalent PdNa4H4 hexagonal bipyramids, corners with six equivalent HNaPd5 octahedra, and edges with four equivalent HNaPd5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗